Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans sta te freeze 2nd opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0703 -1.21203 -0.25345 H -0.92115 -1.27632 -1.31445 H -1.371 -2.13001 0.21658 C -1.44749 0.00645 0.30934 C -1.10726 1.20573 -0.25263 H -1.80771 0.00115 1.32325 H -0.89744 1.27372 -1.30179 H -1.3734 2.12948 0.22576 C 1.10721 1.20584 0.25268 H 0.89762 1.27383 1.30187 H 1.37317 2.1296 -0.2258 C 1.44734 0.00659 -0.30939 C 1.0705 -1.21198 0.25348 H 1.80734 0.00133 -1.32338 H 0.92131 -1.27645 1.31447 H 1.37124 -2.12991 -0.21665 Add virtual bond connecting atoms C9 and C5 Dist= 4.29D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 5 9 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3942 estimate D2E/DX2 ! ! R4 R(1,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.3674 estimate D2E/DX2 ! ! R6 R(4,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.0721 estimate D2E/DX2 ! ! R8 R(5,8) 1.0738 estimate D2E/DX2 ! ! R9 R(5,9) 2.2714 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0721 estimate D2E/DX2 ! ! R11 R(9,11) 1.0738 estimate D2E/DX2 ! ! R12 R(9,12) 1.3674 estimate D2E/DX2 ! ! R13 R(12,13) 1.3942 estimate D2E/DX2 ! ! R14 R(12,14) 1.076 estimate D2E/DX2 ! ! R15 R(13,15) 1.0734 estimate D2E/DX2 ! ! R16 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.8484 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.2732 estimate D2E/DX2 ! ! A3 A(2,1,13) 95.3105 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.6354 estimate D2E/DX2 ! ! A5 A(3,1,13) 99.8793 estimate D2E/DX2 ! ! A6 A(4,1,13) 99.8016 estimate D2E/DX2 ! ! A7 A(1,4,5) 122.2286 estimate D2E/DX2 ! ! A8 A(1,4,6) 117.8169 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.3509 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.4307 estimate D2E/DX2 ! ! A11 A(4,5,8) 120.6461 estimate D2E/DX2 ! ! A12 A(4,5,9) 98.6961 estimate D2E/DX2 ! ! A13 A(7,5,8) 115.4636 estimate D2E/DX2 ! ! A14 A(7,5,9) 91.5413 estimate D2E/DX2 ! ! A15 A(8,5,9) 98.1916 estimate D2E/DX2 ! ! A16 A(5,9,10) 91.5541 estimate D2E/DX2 ! ! A17 A(5,9,11) 98.1861 estimate D2E/DX2 ! ! A18 A(5,9,12) 98.6858 estimate D2E/DX2 ! ! A19 A(10,9,11) 115.465 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.4323 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.6446 estimate D2E/DX2 ! ! A22 A(9,12,13) 122.2332 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.3502 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.8152 estimate D2E/DX2 ! ! A25 A(1,13,12) 99.7883 estimate D2E/DX2 ! ! A26 A(1,13,15) 95.3082 estimate D2E/DX2 ! ! A27 A(1,13,16) 99.8787 estimate D2E/DX2 ! ! A28 A(12,13,15) 119.2838 estimate D2E/DX2 ! ! A29 A(12,13,16) 119.6355 estimate D2E/DX2 ! ! A30 A(15,13,16) 114.8459 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -28.4069 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 166.2788 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.2322 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 15.4535 estimate D2E/DX2 ! ! D5 D(13,1,4,5) 73.3942 estimate D2E/DX2 ! ! D6 D(13,1,4,6) -91.9201 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 65.9408 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -173.0933 estimate D2E/DX2 ! ! D9 D(2,1,13,16) -56.7008 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -177.6634 estimate D2E/DX2 ! ! D11 D(3,1,13,15) -56.6975 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 59.6951 estimate D2E/DX2 ! ! D13 D(4,1,13,12) -55.0176 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 65.9483 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -177.6591 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 24.6961 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -177.2382 estimate D2E/DX2 ! ! D18 D(1,4,5,9) -72.2771 estimate D2E/DX2 ! ! D19 D(6,4,5,7) -170.0644 estimate D2E/DX2 ! ! D20 D(6,4,5,8) -11.9988 estimate D2E/DX2 ! ! D21 D(6,4,5,9) 92.9623 estimate D2E/DX2 ! ! D22 D(4,5,9,10) -66.1642 estimate D2E/DX2 ! ! D23 D(4,5,9,11) 177.8308 estimate D2E/DX2 ! ! D24 D(4,5,9,12) 54.9489 estimate D2E/DX2 ! ! D25 D(7,5,9,10) 172.7254 estimate D2E/DX2 ! ! D26 D(7,5,9,11) 56.7204 estimate D2E/DX2 ! ! D27 D(7,5,9,12) -66.1614 estimate D2E/DX2 ! ! D28 D(8,5,9,10) 56.7235 estimate D2E/DX2 ! ! D29 D(8,5,9,11) -59.2814 estimate D2E/DX2 ! ! D30 D(8,5,9,12) 177.8367 estimate D2E/DX2 ! ! D31 D(5,9,12,13) -72.2953 estimate D2E/DX2 ! ! D32 D(5,9,12,14) 92.9537 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 24.687 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -170.064 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -177.2425 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -11.9935 estimate D2E/DX2 ! ! D37 D(9,12,13,1) 73.4109 estimate D2E/DX2 ! ! D38 D(9,12,13,15) -28.3825 estimate D2E/DX2 ! ! D39 D(9,12,13,16) -179.2249 estimate D2E/DX2 ! ! D40 D(14,12,13,1) -91.9131 estimate D2E/DX2 ! ! D41 D(14,12,13,15) 166.2936 estimate D2E/DX2 ! ! D42 D(14,12,13,16) 15.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070298 -1.212027 -0.253453 2 1 0 -0.921148 -1.276318 -1.314448 3 1 0 -1.370995 -2.130008 0.216585 4 6 0 -1.447491 0.006450 0.309341 5 6 0 -1.107258 1.205728 -0.252630 6 1 0 -1.807711 0.001149 1.323248 7 1 0 -0.897436 1.273717 -1.301787 8 1 0 -1.373399 2.129485 0.225759 9 6 0 1.107208 1.205843 0.252683 10 1 0 0.897617 1.273830 1.301867 11 1 0 1.373171 2.129601 -0.225802 12 6 0 1.447339 0.006586 -0.309394 13 6 0 1.070501 -1.211985 0.253478 14 1 0 1.807340 0.001332 -1.323383 15 1 0 0.921310 -1.276448 1.314468 16 1 0 1.371245 -2.129907 -0.216653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073354 0.000000 3 H 1.074264 1.809754 0.000000 4 C 1.394166 2.135233 2.139838 0.000000 5 C 2.418038 2.706038 3.378883 1.367420 0.000000 6 H 2.121688 3.061920 2.440748 1.076008 2.103577 7 H 2.703296 2.550177 3.757001 2.122324 1.072090 8 H 3.389280 3.765138 4.259503 2.125971 1.073785 9 C 3.292993 3.568088 4.155803 2.822807 2.271388 10 H 3.531458 4.081208 4.232086 2.844448 2.537838 11 H 4.139781 4.248451 5.086298 3.570754 2.647034 12 C 2.797614 2.875014 3.575569 2.960215 2.822610 13 C 2.200000 2.535585 2.608645 2.797853 3.293040 14 H 3.301181 3.012825 4.125037 3.641392 3.330460 15 H 2.535553 3.210272 2.681152 2.875296 3.568204 16 H 2.608637 2.681200 2.776252 3.575746 4.155806 6 7 8 9 10 6 H 0.000000 7 H 3.055951 0.000000 8 H 2.433705 1.814463 0.000000 9 C 3.330788 2.537633 2.647121 0.000000 10 H 2.989811 3.162471 2.654744 1.072071 0.000000 11 H 4.128907 2.654418 2.783442 1.073785 1.814461 12 C 3.641551 2.844017 3.570665 1.367420 2.122325 13 C 3.301545 3.531336 4.139907 2.418106 2.703383 14 H 4.480318 2.989187 4.128677 2.103572 3.055942 15 H 3.013285 4.081173 4.248689 2.706236 2.550419 16 H 4.125342 4.231912 5.086375 3.378937 3.757080 11 12 13 14 15 11 H 0.000000 12 C 2.125955 0.000000 13 C 3.389324 1.394183 0.000000 14 H 2.433663 1.076012 2.121689 0.000000 15 H 3.765340 2.135372 1.073366 3.062031 0.000000 16 H 4.259518 2.139858 1.074267 2.440740 1.809742 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070298 1.212027 0.253453 2 1 0 -0.921148 1.276318 1.314448 3 1 0 -1.370995 2.130008 -0.216585 4 6 0 -1.447491 -0.006450 -0.309341 5 6 0 -1.107258 -1.205728 0.252630 6 1 0 -1.807711 -0.001149 -1.323248 7 1 0 -0.897436 -1.273717 1.301787 8 1 0 -1.373399 -2.129485 -0.225759 9 6 0 1.107208 -1.205843 -0.252683 10 1 0 0.897617 -1.273830 -1.301867 11 1 0 1.373171 -2.129601 0.225802 12 6 0 1.447339 -0.006586 0.309394 13 6 0 1.070501 1.211985 -0.253478 14 1 0 1.807340 -0.001332 1.323383 15 1 0 0.921310 1.276448 -1.314468 16 1 0 1.371245 2.129907 0.216653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540990 3.5916705 2.3001524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8763840196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614194036 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17300 -11.17229 -11.16737 -11.16660 -11.15364 Alpha occ. eigenvalues -- -11.15361 -1.08765 -1.04065 -0.93771 -0.88068 Alpha occ. eigenvalues -- -0.75713 -0.74714 -0.65281 -0.63782 -0.60270 Alpha occ. eigenvalues -- -0.57991 -0.52974 -0.51443 -0.50298 -0.49496 Alpha occ. eigenvalues -- -0.47858 -0.30716 -0.29538 Alpha virt. eigenvalues -- 0.15058 0.17339 0.28211 0.28798 0.31399 Alpha virt. eigenvalues -- 0.31630 0.32691 0.32963 0.37657 0.38209 Alpha virt. eigenvalues -- 0.38724 0.38778 0.41681 0.53960 0.54003 Alpha virt. eigenvalues -- 0.58392 0.58837 0.87253 0.87783 0.88821 Alpha virt. eigenvalues -- 0.93191 0.98358 1.00088 1.05704 1.07015 Alpha virt. eigenvalues -- 1.07063 1.08078 1.11402 1.13441 1.17762 Alpha virt. eigenvalues -- 1.23832 1.30011 1.30477 1.31731 1.34028 Alpha virt. eigenvalues -- 1.34819 1.38066 1.40309 1.40870 1.43317 Alpha virt. eigenvalues -- 1.46171 1.51397 1.60639 1.64067 1.66200 Alpha virt. eigenvalues -- 1.75617 1.85094 1.96592 2.22094 2.25631 Alpha virt. eigenvalues -- 2.63773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293729 0.395350 0.388850 0.418723 -0.104573 -0.040085 2 H 0.395350 0.471779 -0.023743 -0.051612 0.000743 0.002159 3 H 0.388850 -0.023743 0.472975 -0.045726 0.003055 -0.002091 4 C 0.418723 -0.051612 -0.045726 5.268686 0.462914 0.405513 5 C -0.104573 0.000743 0.003055 0.462914 5.293293 -0.041186 6 H -0.040085 0.002159 -0.002091 0.405513 -0.041186 0.463323 7 H 0.000400 0.001803 -0.000010 -0.052204 0.398718 0.002200 8 H 0.002953 -0.000013 -0.000057 -0.047011 0.391042 -0.002109 9 C -0.016061 0.000302 0.000120 -0.030942 0.066410 0.000043 10 H 0.000279 0.000003 -0.000004 -0.003530 -0.009487 0.000252 11 H 0.000098 -0.000004 0.000000 0.000405 -0.004424 -0.000005 12 C -0.035399 -0.003030 0.000489 -0.035408 -0.030956 0.000024 13 C 0.126958 -0.011455 -0.007485 -0.035377 -0.016058 0.000214 14 H 0.000214 0.000233 -0.000007 0.000025 0.000043 0.000003 15 H -0.011453 0.000473 -0.000170 -0.003026 0.000302 0.000232 16 H -0.007484 -0.000170 0.000013 0.000489 0.000120 -0.000007 7 8 9 10 11 12 1 C 0.000400 0.002953 -0.016061 0.000279 0.000098 -0.035399 2 H 0.001803 -0.000013 0.000302 0.000003 -0.000004 -0.003030 3 H -0.000010 -0.000057 0.000120 -0.000004 0.000000 0.000489 4 C -0.052204 -0.047011 -0.030942 -0.003530 0.000405 -0.035408 5 C 0.398718 0.391042 0.066410 -0.009487 -0.004424 -0.030956 6 H 0.002200 -0.002109 0.000043 0.000252 -0.000005 0.000024 7 H 0.466450 -0.023347 -0.009499 0.000451 -0.000220 -0.003536 8 H -0.023347 0.469144 -0.004423 -0.000220 -0.000050 0.000405 9 C -0.009499 -0.004423 5.293301 0.398718 0.391043 0.462910 10 H 0.000451 -0.000220 0.398718 0.466423 -0.023345 -0.052199 11 H -0.000220 -0.000050 0.391043 -0.023345 0.469147 -0.047018 12 C -0.003536 0.000405 0.462910 -0.052199 -0.047018 5.268678 13 C 0.000279 0.000098 -0.104552 0.000400 0.002952 0.418734 14 H 0.000252 -0.000005 -0.041186 0.002200 -0.002109 0.405513 15 H 0.000003 -0.000004 0.000744 0.001801 -0.000013 -0.051589 16 H -0.000004 0.000000 0.003054 -0.000010 -0.000057 -0.045728 13 14 15 16 1 C 0.126958 0.000214 -0.011453 -0.007484 2 H -0.011455 0.000233 0.000473 -0.000170 3 H -0.007485 -0.000007 -0.000170 0.000013 4 C -0.035377 0.000025 -0.003026 0.000489 5 C -0.016058 0.000043 0.000302 0.000120 6 H 0.000214 0.000003 0.000232 -0.000007 7 H 0.000279 0.000252 0.000003 -0.000004 8 H 0.000098 -0.000005 -0.000004 0.000000 9 C -0.104552 -0.041186 0.000744 0.003054 10 H 0.000400 0.002200 0.001801 -0.000010 11 H 0.002952 -0.002109 -0.000013 -0.000057 12 C 0.418734 0.405513 -0.051589 -0.045728 13 C 5.293695 -0.040085 0.395344 0.388847 14 H -0.040085 0.463313 0.002158 -0.002090 15 H 0.395344 0.002158 0.471749 -0.023745 16 H 0.388847 -0.002090 -0.023745 0.472974 Mulliken charges: 1 1 C -0.412499 2 H 0.217184 3 H 0.213792 4 C -0.251919 5 C -0.409956 6 H 0.211521 7 H 0.218264 8 H 0.213599 9 C -0.409983 10 H 0.218271 11 H 0.213602 12 C -0.251889 13 C -0.412507 14 H 0.211529 15 H 0.217194 16 H 0.213799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018477 4 C -0.040399 5 C 0.021907 9 C 0.021889 12 C -0.040360 13 C 0.018486 Electronic spatial extent (au): = 600.2767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8734 YY= -35.6397 ZZ= -36.5753 XY= 0.0005 XZ= 1.8983 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1773 YY= 3.0564 ZZ= 2.1208 XY= 0.0005 XZ= 1.8983 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.5743 ZZZ= 0.0000 XYY= 0.0004 XXY= 0.6288 XXZ= -0.0015 XZZ= 0.0010 YZZ= -0.0421 YYZ= -0.0006 XYZ= -0.1440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -450.0949 YYYY= -308.0448 ZZZZ= -87.1919 XXXY= 0.0037 XXXZ= 13.7430 YYYX= 0.0020 YYYZ= -0.0017 ZZZX= 2.6112 ZZZY= -0.0005 XXYY= -117.5273 XXZZ= -79.9264 YYZZ= -68.8035 XXYZ= 0.0004 YYXZ= 4.1563 ZZXY= -0.0005 N-N= 2.268763840196D+02 E-N=-9.920088380588D+02 KE= 2.310955796330D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022046175 0.000060498 0.005272170 2 1 0.000012917 -0.000000242 -0.000014635 3 1 -0.000006433 -0.000004963 -0.000002655 4 6 0.000020770 -0.000056032 0.000010915 5 6 0.003659206 -0.000033969 0.000807868 6 1 0.000010599 0.000008088 -0.000001919 7 1 -0.000004106 0.000025170 -0.000018317 8 1 0.000000964 -0.000002032 0.000000660 9 6 -0.003669249 -0.000048534 -0.000832205 10 1 -0.000004060 0.000024235 0.000031728 11 1 -0.000000259 -0.000001859 0.000001065 12 6 0.000014323 -0.000070969 0.000023958 13 6 -0.022077395 0.000076516 -0.005289969 14 1 -0.000010856 0.000006161 0.000005199 15 1 0.000001823 0.000018356 0.000006560 16 1 0.000005581 -0.000000425 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.022077395 RMS 0.004693634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021379892 RMS 0.002393565 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071727 RMS(Int)= 0.00014029 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069101 -1.211984 -0.253165 2 1 0 -0.919905 -1.276298 -1.314151 3 1 0 -1.369522 -2.130011 0.216960 4 6 0 -1.446867 0.006420 0.309427 5 6 0 -1.107146 1.205759 -0.252710 6 1 0 -1.807130 0.001073 1.323318 7 1 0 -0.897281 1.273736 -1.301859 8 1 0 -1.373613 2.129479 0.225570 9 6 0 1.107097 1.205874 0.252763 10 1 0 0.897462 1.273849 1.301938 11 1 0 1.373385 2.129596 -0.225613 12 6 0 1.446715 0.006556 -0.309480 13 6 0 1.069303 -1.211942 0.253190 14 1 0 1.806760 0.001257 -1.323454 15 1 0 0.920066 -1.276428 1.314172 16 1 0 1.369772 -2.129910 -0.217028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073354 0.000000 3 H 1.074264 1.809775 0.000000 4 C 1.394176 2.135196 2.139829 0.000000 5 C 2.418043 2.705979 3.378874 1.367414 0.000000 6 H 2.121673 3.061877 2.440706 1.076008 2.103595 7 H 2.703347 2.550164 3.757035 2.122351 1.072090 8 H 3.389291 3.765091 4.259500 2.125977 1.073785 9 C 3.292087 3.567230 4.154883 2.822168 2.271205 10 H 3.530592 4.080440 4.231153 2.843823 2.537720 11 H 4.139161 4.247847 5.085633 3.570429 2.647120 12 C 2.795951 2.873320 3.573969 2.959031 2.821970 13 C 2.197537 2.533308 2.606153 2.796191 3.292134 14 H 3.299704 3.011134 4.123584 3.640386 3.329890 15 H 2.533276 3.208361 2.678562 2.873602 3.567347 16 H 2.606145 2.678610 2.773459 3.574145 4.154886 6 7 8 9 10 6 H 0.000000 7 H 3.055986 0.000000 8 H 2.433742 1.814449 0.000000 9 C 3.330218 2.537515 2.647207 0.000000 10 H 2.989186 3.162414 2.654893 1.072071 0.000000 11 H 4.128617 2.654567 2.783804 1.073785 1.814447 12 C 3.640545 2.843392 3.570341 1.367414 2.122352 13 C 3.300068 3.530471 4.139287 2.418112 2.703434 14 H 4.479464 2.988562 4.128386 2.103590 3.055977 15 H 3.011593 4.080405 4.248085 2.706177 2.550406 16 H 4.123889 4.230979 5.085710 3.378928 3.757114 11 12 13 14 15 11 H 0.000000 12 C 2.125960 0.000000 13 C 3.389335 1.394193 0.000000 14 H 2.433700 1.076012 2.121673 0.000000 15 H 3.765293 2.135335 1.073366 3.061988 0.000000 16 H 4.259515 2.139849 1.074267 2.440698 1.809762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069101 1.211994 0.253165 2 1 0 -0.919905 1.276308 1.314151 3 1 0 -1.369522 2.130020 -0.216960 4 6 0 -1.446867 -0.006411 -0.309427 5 6 0 -1.107146 -1.205749 0.252710 6 1 0 -1.807130 -0.001063 -1.323318 7 1 0 -0.897281 -1.273726 1.301859 8 1 0 -1.373613 -2.129469 -0.225570 9 6 0 1.107097 -1.205865 -0.252763 10 1 0 0.897462 -1.273839 -1.301938 11 1 0 1.373385 -2.129586 0.225613 12 6 0 1.446715 -0.006547 0.309480 13 6 0 1.069303 1.211952 -0.253190 14 1 0 1.806760 -0.001247 1.323454 15 1 0 0.920066 1.276438 -1.314172 16 1 0 1.369772 2.129919 0.217028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5541952 3.5949667 2.3014945 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9152566530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans state freeze 2nd opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614300810 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022252950 -0.000065507 0.005217398 2 1 -0.000065727 -0.000012222 -0.000032028 3 1 -0.000051467 -0.000006473 -0.000022871 4 6 -0.000101417 0.000215974 0.000006798 5 6 0.003474006 -0.000171993 0.000851095 6 1 0.000012128 0.000015976 -0.000000451 7 1 0.000009149 0.000022311 -0.000012426 8 1 0.000014912 -0.000001587 0.000011289 9 6 -0.003484038 -0.000186553 -0.000875472 10 1 -0.000017320 0.000021368 0.000025842 11 1 -0.000014218 -0.000001415 -0.000009560 12 6 0.000136526 0.000201108 0.000028090 13 6 -0.022284155 -0.000049498 -0.005235178 14 1 -0.000012398 0.000014047 0.000003732 15 1 0.000080461 0.000006390 0.000023953 16 1 0.000050608 -0.000001927 0.000019788 ------------------------------------------------------------------- Cartesian Forces: Max 0.022284155 RMS 0.004726508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021329374 RMS 0.002385716 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072108 RMS(Int)= 0.00014000 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070185 -1.212070 -0.253535 2 1 0 -0.920987 -1.276338 -1.314523 3 1 0 -1.371200 -2.130005 0.216390 4 6 0 -1.446853 0.006480 0.309427 5 6 0 -1.106058 1.205696 -0.252351 6 1 0 -1.807119 0.001226 1.323318 7 1 0 -0.896187 1.273698 -1.301497 8 1 0 -1.371915 2.129490 0.226125 9 6 0 1.106009 1.205811 0.252404 10 1 0 0.896368 1.273810 1.301577 11 1 0 1.371687 2.129607 -0.226168 12 6 0 1.446701 0.006616 -0.309480 13 6 0 1.070387 -1.212028 0.253559 14 1 0 1.806749 0.001409 -1.323453 15 1 0 0.921148 -1.276469 1.314544 16 1 0 1.371449 -2.129904 -0.216458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073354 0.000000 3 H 1.074264 1.809733 0.000000 4 C 1.394155 2.135269 2.139848 0.000000 5 C 2.418033 2.706096 3.378893 1.367426 0.000000 6 H 2.121703 3.061961 2.440791 1.076008 2.103560 7 H 2.703247 2.550190 3.756968 2.122298 1.072090 8 H 3.389269 3.765183 4.259507 2.125965 1.073785 9 C 3.292103 3.567217 4.155181 2.821126 2.268925 10 H 3.530624 4.080443 4.231484 2.842740 2.535556 11 H 4.138876 4.247508 5.085625 3.569131 2.644526 12 C 2.796970 2.874374 3.575228 2.959004 2.820929 13 C 2.199817 2.535466 2.608718 2.797210 3.292150 14 H 3.300607 3.012185 4.124730 3.640364 3.328966 15 H 2.535434 3.210211 2.681292 2.874656 3.567334 16 H 2.608711 2.681340 2.776595 3.575405 4.155185 6 7 8 9 10 6 H 0.000000 7 H 3.055918 0.000000 8 H 2.433669 1.814477 0.000000 9 C 3.329294 2.535351 2.644613 0.000000 10 H 2.988108 3.160577 2.652148 1.072071 0.000000 11 H 4.127435 2.651822 2.780632 1.073785 1.814475 12 C 3.640523 2.842309 3.569043 1.367426 2.122299 13 C 3.300971 3.530502 4.139002 2.418102 2.703334 14 H 4.479446 2.987484 4.127205 2.103555 3.055909 15 H 3.012644 4.080408 4.247746 2.706294 2.550433 16 H 4.125036 4.231311 5.085702 3.378947 3.757047 11 12 13 14 15 11 H 0.000000 12 C 2.125949 0.000000 13 C 3.389313 1.394173 0.000000 14 H 2.433626 1.076012 2.121703 0.000000 15 H 3.765386 2.135408 1.073366 3.062072 0.000000 16 H 4.259522 2.139867 1.074267 2.440782 1.809721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070184 1.212061 0.253535 2 1 0 -0.920986 1.276329 1.314523 3 1 0 -1.371199 2.129996 -0.216390 4 6 0 -1.446853 -0.006489 -0.309427 5 6 0 -1.106059 -1.205705 0.252351 6 1 0 -1.807119 -0.001235 -1.323318 7 1 0 -0.896188 -1.273707 1.301497 8 1 0 -1.371916 -2.129499 -0.226125 9 6 0 1.106008 -1.205821 -0.252404 10 1 0 0.896367 -1.273821 -1.301577 11 1 0 1.371686 -2.129617 0.226168 12 6 0 1.446701 -0.006626 0.309480 13 6 0 1.070388 1.212018 -0.253559 14 1 0 1.806749 -0.001420 1.323453 15 1 0 0.921149 1.276459 -1.314544 16 1 0 1.371450 2.129894 0.216458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5541274 3.5950440 2.3015133 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9149450112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans state freeze 2nd opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614219122 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021865933 0.000190385 0.005312891 2 1 0.000026388 0.000004909 -0.000009468 3 1 0.000009202 -0.000004654 0.000009887 4 6 -0.000105418 -0.000309771 0.000001726 5 6 0.003811743 0.000079984 0.000746661 6 1 0.000014332 0.000000738 -0.000000048 7 1 -0.000080777 0.000035667 -0.000034723 8 1 -0.000032431 -0.000000731 -0.000015281 9 6 -0.003821784 0.000065402 -0.000770948 10 1 0.000072563 0.000034737 0.000048107 11 1 0.000033149 -0.000000560 0.000017004 12 6 0.000140580 -0.000324746 0.000033138 13 6 -0.021897181 0.000206435 -0.005330713 14 1 -0.000014583 -0.000001189 0.000003336 15 1 -0.000011653 0.000023508 0.000001393 16 1 -0.000010063 -0.000000115 -0.000012962 ------------------------------------------------------------------- Cartesian Forces: Max 0.021897181 RMS 0.004665659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021231563 RMS 0.002376454 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04615 0.00782 0.01513 0.01771 0.02375 Eigenvalues --- 0.02413 0.03562 0.04709 0.05969 0.06073 Eigenvalues --- 0.06147 0.06346 0.06674 0.07068 0.07350 Eigenvalues --- 0.07909 0.07927 0.08069 0.08220 0.08278 Eigenvalues --- 0.08902 0.09373 0.11127 0.13819 0.15254 Eigenvalues --- 0.15536 0.16898 0.22050 0.36481 0.36481 Eigenvalues --- 0.36696 0.36697 0.36756 0.36756 0.36808 Eigenvalues --- 0.36810 0.36967 0.36970 0.43787 0.46299 Eigenvalues --- 0.49989 0.50909 Eigenvectors required to have negative eigenvalues: R4 R9 A25 A6 A18 1 0.65222 -0.58383 -0.11490 -0.11487 0.11121 A12 R13 R3 D42 D4 1 0.11117 -0.09249 -0.09249 -0.09087 -0.09082 RFO step: Lambda0=3.213935078D-03 Lambda=-8.90100350D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.02557079 RMS(Int)= 0.00780903 Iteration 2 RMS(Cart)= 0.01087756 RMS(Int)= 0.00024091 Iteration 3 RMS(Cart)= 0.00002406 RMS(Int)= 0.00024051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02834 0.00002 0.00000 -0.00026 -0.00026 2.02808 R2 2.03006 0.00000 0.00000 0.00034 0.00034 2.03040 R3 2.63459 0.00000 0.00000 -0.01305 -0.01303 2.62156 R4 4.15740 -0.02138 0.00000 -0.09239 -0.09238 4.06501 R5 2.58405 -0.00004 0.00000 0.01456 0.01454 2.59858 R6 2.03336 -0.00001 0.00000 0.00011 0.00011 2.03347 R7 2.02596 0.00002 0.00000 0.00017 0.00017 2.02612 R8 2.02916 0.00000 0.00000 0.00043 0.00043 2.02959 R9 4.29230 -0.00506 0.00000 -0.27581 -0.27582 4.01648 R10 2.02592 0.00003 0.00000 0.00019 0.00019 2.02611 R11 2.02916 0.00000 0.00000 0.00042 0.00042 2.02958 R12 2.58405 -0.00005 0.00000 0.01455 0.01453 2.59858 R13 2.63462 -0.00003 0.00000 -0.01309 -0.01306 2.62156 R14 2.03337 -0.00001 0.00000 0.00011 0.00011 2.03347 R15 2.02837 0.00001 0.00000 -0.00028 -0.00028 2.02809 R16 2.03007 0.00000 0.00000 0.00033 0.00033 2.03041 A1 2.00448 0.00014 0.00000 -0.00071 -0.00069 2.00379 A2 2.08171 -0.00028 0.00000 0.00114 0.00107 2.08278 A3 1.66348 -0.00019 0.00000 -0.00214 -0.00218 1.66130 A4 2.08803 -0.00011 0.00000 -0.00211 -0.00209 2.08595 A5 1.74322 -0.00102 0.00000 0.00743 0.00736 1.75058 A6 1.74187 0.00166 0.00000 -0.00173 -0.00155 1.74031 A7 2.13329 0.00000 0.00000 -0.01222 -0.01258 2.12071 A8 2.05629 -0.00014 0.00000 0.00210 0.00205 2.05835 A9 2.06561 0.00013 0.00000 0.00301 0.00294 2.06855 A10 2.10191 0.00022 0.00000 -0.00783 -0.00905 2.09287 A11 2.10567 0.00006 0.00000 -0.00752 -0.00802 2.09766 A12 1.72257 -0.00167 0.00000 0.03225 0.03239 1.75496 A13 2.01522 -0.00010 0.00000 -0.00768 -0.00820 2.00702 A14 1.59770 0.00020 0.00000 0.02746 0.02754 1.62524 A15 1.71377 0.00105 0.00000 0.00221 0.00223 1.71600 A16 1.59792 0.00019 0.00000 0.02737 0.02746 1.62538 A17 1.71367 0.00105 0.00000 0.00223 0.00225 1.71593 A18 1.72239 -0.00166 0.00000 0.03232 0.03246 1.75485 A19 2.01525 -0.00010 0.00000 -0.00767 -0.00820 2.00705 A20 2.10194 0.00022 0.00000 -0.00785 -0.00906 2.09288 A21 2.10565 0.00006 0.00000 -0.00751 -0.00801 2.09764 A22 2.13337 -0.00001 0.00000 -0.01224 -0.01261 2.12077 A23 2.06560 0.00014 0.00000 0.00302 0.00295 2.06855 A24 2.05626 -0.00013 0.00000 0.00210 0.00205 2.05832 A25 1.74163 0.00169 0.00000 -0.00164 -0.00146 1.74017 A26 1.66344 -0.00019 0.00000 -0.00211 -0.00216 1.66128 A27 1.74321 -0.00103 0.00000 0.00743 0.00735 1.75057 A28 2.08189 -0.00030 0.00000 0.00105 0.00097 2.08287 A29 2.08803 -0.00011 0.00000 -0.00210 -0.00208 2.08595 A30 2.00444 0.00014 0.00000 -0.00067 -0.00066 2.00378 D1 -0.49579 -0.00005 0.00000 -0.03119 -0.03117 -0.52696 D2 2.90211 -0.00006 0.00000 0.00023 0.00018 2.90229 D3 -3.12819 0.00047 0.00000 -0.02735 -0.02728 3.12771 D4 0.26971 0.00046 0.00000 0.00406 0.00406 0.27378 D5 1.28097 0.00066 0.00000 -0.03443 -0.03438 1.24659 D6 -1.60431 0.00064 0.00000 -0.00302 -0.00304 -1.60735 D7 1.15088 0.00015 0.00000 -0.00497 -0.00491 1.14598 D8 -3.02105 0.00015 0.00000 -0.00477 -0.00476 -3.02580 D9 -0.98961 0.00006 0.00000 -0.00456 -0.00456 -0.99417 D10 -3.10081 0.00005 0.00000 -0.00479 -0.00475 -3.10556 D11 -0.98956 0.00005 0.00000 -0.00460 -0.00460 -0.99416 D12 1.04188 -0.00004 0.00000 -0.00439 -0.00440 1.03748 D13 -0.96024 0.00014 0.00000 -0.00523 -0.00513 -0.96537 D14 1.15102 0.00014 0.00000 -0.00504 -0.00498 1.14604 D15 -3.10074 0.00005 0.00000 -0.00482 -0.00478 -3.10552 D16 0.43103 -0.00006 0.00000 0.06654 0.06631 0.49734 D17 -3.09339 0.00048 0.00000 -0.00519 -0.00511 -3.09850 D18 -1.26147 0.00067 0.00000 0.01618 0.01614 -1.24534 D19 -2.96818 -0.00008 0.00000 0.03483 0.03464 -2.93354 D20 -0.20942 0.00045 0.00000 -0.03691 -0.03677 -0.24619 D21 1.62250 0.00065 0.00000 -0.01553 -0.01552 1.60697 D22 -1.15478 0.00013 0.00000 -0.00046 -0.00058 -1.15537 D23 3.10373 0.00010 0.00000 0.00237 0.00252 3.10625 D24 0.95904 0.00019 0.00000 0.00090 0.00112 0.96016 D25 3.01463 0.00007 0.00000 -0.00184 -0.00230 3.01233 D26 0.98996 0.00003 0.00000 0.00099 0.00080 0.99076 D27 -1.15473 0.00013 0.00000 -0.00048 -0.00060 -1.15534 D28 0.99001 0.00003 0.00000 0.00099 0.00079 0.99080 D29 -1.03466 0.00000 0.00000 0.00382 0.00389 -1.03076 D30 3.10384 0.00009 0.00000 0.00234 0.00249 3.10633 D31 -1.26179 0.00068 0.00000 0.01630 0.01625 -1.24554 D32 1.62235 0.00065 0.00000 -0.01550 -0.01549 1.60686 D33 0.43087 -0.00006 0.00000 0.06660 0.06636 0.49723 D34 -2.96818 -0.00009 0.00000 0.03481 0.03462 -2.93356 D35 -3.09347 0.00048 0.00000 -0.00515 -0.00507 -3.09853 D36 -0.20933 0.00045 0.00000 -0.03695 -0.03681 -0.24614 D37 1.28126 0.00065 0.00000 -0.03454 -0.03449 1.24677 D38 -0.49537 -0.00007 0.00000 -0.03135 -0.03133 -0.52669 D39 -3.12806 0.00047 0.00000 -0.02740 -0.02733 3.12779 D40 -1.60419 0.00064 0.00000 -0.00305 -0.00307 -1.60725 D41 2.90237 -0.00007 0.00000 0.00015 0.00010 2.90247 D42 0.26967 0.00046 0.00000 0.00409 0.00409 0.27377 Item Value Threshold Converged? Maximum Force 0.021380 0.000450 NO RMS Force 0.002394 0.000300 NO Maximum Displacement 0.135214 0.001800 NO RMS Displacement 0.035243 0.001200 NO Predicted change in Energy=-2.635521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046189 -1.207830 -0.249272 2 1 0 -0.893248 -1.269624 -1.309734 3 1 0 -1.354519 -2.125913 0.216008 4 6 0 -1.420990 0.003319 0.313903 5 6 0 -1.035720 1.202388 -0.238123 6 1 0 -1.784878 -0.002763 1.326558 7 1 0 -0.853177 1.271545 -1.292382 8 1 0 -1.304581 2.127055 0.237485 9 6 0 1.035656 1.202479 0.238168 10 1 0 0.853254 1.271616 1.292445 11 1 0 1.304368 2.127156 -0.237502 12 6 0 1.420895 0.003441 -0.313939 13 6 0 1.046356 -1.207772 0.249268 14 1 0 1.784627 -0.002601 -1.326651 15 1 0 0.893401 -1.269666 1.309725 16 1 0 1.354740 -2.125805 -0.216077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073214 0.000000 3 H 1.074444 1.809389 0.000000 4 C 1.387272 2.129575 2.132517 0.000000 5 C 2.410266 2.698053 3.374234 1.375112 0.000000 6 H 2.116858 3.057773 2.434398 1.076068 2.112310 7 H 2.696782 2.541544 3.750907 2.123902 1.072178 8 H 3.380112 3.755064 4.253315 2.128297 1.074010 9 C 3.221997 3.496851 4.097758 2.734746 2.125431 10 H 3.483163 4.034787 4.192396 2.781782 2.432212 11 H 4.080121 4.185369 5.036263 3.498901 2.516190 12 C 2.749156 2.822686 3.538066 2.910412 2.734626 13 C 2.151113 2.489252 2.570660 2.749312 3.222028 14 H 3.259884 2.962541 4.091759 3.601033 3.254420 15 H 2.489238 3.170754 2.642446 2.822864 3.496913 16 H 2.570650 2.642458 2.743498 3.538181 4.097763 6 7 8 9 10 6 H 0.000000 7 H 3.057903 0.000000 8 H 2.439855 1.810015 0.000000 9 C 3.254630 2.432087 2.516258 0.000000 10 H 2.930008 3.097295 2.549700 1.072171 0.000000 11 H 4.065253 2.549479 2.651836 1.074009 1.810025 12 C 3.601145 2.781518 3.498860 1.375108 2.123900 13 C 3.260136 3.483091 4.080211 2.410300 2.696826 14 H 4.447571 2.929613 4.065116 2.112305 3.057900 15 H 2.962855 4.034756 4.185516 2.698142 2.541658 16 H 4.091972 4.192293 5.036321 3.374259 3.750946 11 12 13 14 15 11 H 0.000000 12 C 2.128282 0.000000 13 C 3.380127 1.387270 0.000000 14 H 2.439828 1.076069 2.116838 0.000000 15 H 3.755157 2.129633 1.073218 3.057813 0.000000 16 H 4.253313 2.132520 1.074445 2.434373 1.809387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043029 1.207355 0.262080 2 1 0 -0.877086 1.269153 1.320585 3 1 0 -1.357027 2.125441 -0.199387 4 6 0 -1.424736 -0.003790 -0.296445 5 6 0 -1.032745 -1.202863 0.250820 6 1 0 -1.801022 0.002293 -1.304559 7 1 0 -0.837280 -1.272017 1.302760 8 1 0 -1.307439 -2.127528 -0.221447 9 6 0 1.032632 -1.202997 -0.250852 10 1 0 0.837305 -1.272138 -1.302811 11 1 0 1.307142 -2.127676 0.221491 12 6 0 1.424639 -0.003964 0.296478 13 6 0 1.043242 1.207253 -0.262099 14 1 0 1.800771 0.002078 1.304651 15 1 0 0.877287 1.269144 -1.320600 16 1 0 1.357330 2.125283 0.199421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5841066 3.8028138 2.3889557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4771590357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans state freeze 2nd opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000003 -0.005467 0.000009 Ang= 0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616993287 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008903103 0.002225085 0.003949510 2 1 0.000429942 -0.000309854 0.000057149 3 1 0.000622995 -0.000428776 0.000024353 4 6 -0.002991708 -0.007099349 0.000434949 5 6 0.009516442 0.004704710 -0.000386511 6 1 0.000145301 0.000424093 -0.000065199 7 1 -0.002423802 0.000204398 -0.000932945 8 1 -0.001520884 0.000277424 -0.000477198 9 6 -0.009525630 0.004696606 0.000375363 10 1 0.002418570 0.000204675 0.000937362 11 1 0.001522658 0.000278241 0.000479387 12 6 0.003017972 -0.007103915 -0.000420751 13 6 -0.008925944 0.002230299 -0.003956820 14 1 -0.000143818 0.000424800 0.000066117 15 1 -0.000421710 -0.000301563 -0.000059039 16 1 -0.000623487 -0.000426872 -0.000025726 ------------------------------------------------------------------- Cartesian Forces: Max 0.009525630 RMS 0.003434215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009982172 RMS 0.001561160 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05424 0.00805 0.01550 0.01880 0.02385 Eigenvalues --- 0.02431 0.03565 0.04657 0.06021 0.06111 Eigenvalues --- 0.06125 0.06317 0.06818 0.07217 0.07238 Eigenvalues --- 0.07890 0.07892 0.08115 0.08158 0.08480 Eigenvalues --- 0.09014 0.09332 0.11234 0.14011 0.15089 Eigenvalues --- 0.15414 0.16908 0.22059 0.36481 0.36481 Eigenvalues --- 0.36696 0.36697 0.36756 0.36756 0.36808 Eigenvalues --- 0.36810 0.36967 0.36970 0.43674 0.46198 Eigenvalues --- 0.49972 0.50890 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 A6 1 -0.62205 0.59385 0.11391 0.11384 -0.10475 A25 D39 D3 D36 D20 1 -0.10474 -0.09812 -0.09808 -0.09637 -0.09633 RFO step: Lambda0=7.186306539D-05 Lambda=-4.43346780D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.03051088 RMS(Int)= 0.00124040 Iteration 2 RMS(Cart)= 0.00152871 RMS(Int)= 0.00048933 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00048933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02808 0.00002 0.00000 0.00049 0.00049 2.02858 R2 2.03040 0.00020 0.00000 0.00162 0.00162 2.03203 R3 2.62156 -0.00160 0.00000 -0.00255 -0.00248 2.61908 R4 4.06501 -0.00998 0.00000 -0.21031 -0.21019 3.85482 R5 2.59858 0.00576 0.00000 0.02102 0.02095 2.61954 R6 2.03347 -0.00011 0.00000 -0.00040 -0.00040 2.03307 R7 2.02612 0.00052 0.00000 0.00233 0.00233 2.02845 R8 2.02959 0.00041 0.00000 0.00244 0.00244 2.03203 R9 4.01648 -0.00297 0.00000 -0.18531 -0.18543 3.83105 R10 2.02611 0.00052 0.00000 0.00234 0.00234 2.02845 R11 2.02958 0.00041 0.00000 0.00244 0.00244 2.03203 R12 2.59858 0.00576 0.00000 0.02102 0.02095 2.61953 R13 2.62156 -0.00161 0.00000 -0.00255 -0.00248 2.61908 R14 2.03347 -0.00011 0.00000 -0.00040 -0.00040 2.03307 R15 2.02809 0.00002 0.00000 0.00049 0.00049 2.02858 R16 2.03041 0.00020 0.00000 0.00162 0.00162 2.03203 A1 2.00379 -0.00003 0.00000 -0.00942 -0.00947 1.99432 A2 2.08278 0.00007 0.00000 -0.00338 -0.00380 2.07897 A3 1.66130 -0.00084 0.00000 0.00526 0.00516 1.66646 A4 2.08595 0.00008 0.00000 -0.00216 -0.00226 2.08368 A5 1.75058 -0.00081 0.00000 -0.00252 -0.00270 1.74787 A6 1.74031 0.00134 0.00000 0.02659 0.02693 1.76724 A7 2.12071 0.00010 0.00000 -0.01185 -0.01272 2.10799 A8 2.05835 0.00033 0.00000 0.00476 0.00464 2.06298 A9 2.06855 -0.00051 0.00000 -0.00492 -0.00499 2.06357 A10 2.09287 -0.00047 0.00000 -0.01470 -0.01647 2.07640 A11 2.09766 -0.00003 0.00000 -0.01209 -0.01311 2.08455 A12 1.75496 -0.00124 0.00000 0.01756 0.01767 1.77263 A13 2.00702 -0.00033 0.00000 -0.01389 -0.01589 1.99113 A14 1.62524 0.00200 0.00000 0.04799 0.04821 1.67345 A15 1.71600 0.00124 0.00000 0.02845 0.02853 1.74453 A16 1.62538 0.00199 0.00000 0.04788 0.04809 1.67347 A17 1.71593 0.00125 0.00000 0.02850 0.02858 1.74450 A18 1.75485 -0.00123 0.00000 0.01765 0.01776 1.77261 A19 2.00705 -0.00033 0.00000 -0.01390 -0.01590 1.99115 A20 2.09288 -0.00047 0.00000 -0.01471 -0.01648 2.07640 A21 2.09764 -0.00003 0.00000 -0.01207 -0.01309 2.08455 A22 2.12077 0.00009 0.00000 -0.01189 -0.01277 2.10800 A23 2.06855 -0.00050 0.00000 -0.00492 -0.00499 2.06356 A24 2.05832 0.00034 0.00000 0.00479 0.00466 2.06298 A25 1.74017 0.00136 0.00000 0.02671 0.02705 1.76722 A26 1.66128 -0.00085 0.00000 0.00528 0.00518 1.66646 A27 1.75057 -0.00082 0.00000 -0.00252 -0.00271 1.74786 A28 2.08287 0.00007 0.00000 -0.00346 -0.00388 2.07899 A29 2.08595 0.00008 0.00000 -0.00216 -0.00226 2.08369 A30 2.00378 -0.00003 0.00000 -0.00941 -0.00945 1.99433 D1 -0.52696 -0.00017 0.00000 -0.06071 -0.06071 -0.58767 D2 2.90229 0.00020 0.00000 -0.01263 -0.01261 2.88968 D3 3.12771 -0.00041 0.00000 -0.02581 -0.02575 3.10196 D4 0.27378 -0.00005 0.00000 0.02227 0.02235 0.29612 D5 1.24659 -0.00033 0.00000 -0.03926 -0.03926 1.20733 D6 -1.60735 0.00003 0.00000 0.00881 0.00884 -1.59851 D7 1.14598 0.00022 0.00000 0.00695 0.00711 1.15309 D8 -3.02580 0.00035 0.00000 0.01028 0.01044 -3.01536 D9 -0.99417 -0.00005 0.00000 0.00138 0.00142 -0.99275 D10 -3.10556 -0.00019 0.00000 -0.00197 -0.00193 -3.10749 D11 -0.99416 -0.00005 0.00000 0.00135 0.00140 -0.99276 D12 1.03748 -0.00045 0.00000 -0.00755 -0.00762 1.02985 D13 -0.96537 0.00007 0.00000 0.00357 0.00372 -0.96164 D14 1.14604 0.00021 0.00000 0.00690 0.00705 1.15309 D15 -3.10552 -0.00019 0.00000 -0.00200 -0.00197 -3.10748 D16 0.49734 0.00145 0.00000 0.10091 0.10025 0.59758 D17 -3.09850 -0.00072 0.00000 -0.00444 -0.00419 -3.10269 D18 -1.24534 -0.00004 0.00000 0.03725 0.03713 -1.20821 D19 -2.93354 0.00122 0.00000 0.05409 0.05366 -2.87988 D20 -0.24619 -0.00095 0.00000 -0.05126 -0.05077 -0.29696 D21 1.60697 -0.00027 0.00000 -0.00956 -0.00946 1.59752 D22 -1.15537 0.00002 0.00000 -0.00110 -0.00112 -1.15649 D23 3.10625 -0.00019 0.00000 0.00028 0.00007 3.10632 D24 0.96016 -0.00019 0.00000 -0.00116 -0.00125 0.95890 D25 3.01233 0.00022 0.00000 -0.00106 -0.00101 3.01131 D26 0.99076 0.00001 0.00000 0.00032 0.00017 0.99093 D27 -1.15534 0.00001 0.00000 -0.00113 -0.00115 -1.15649 D28 0.99080 0.00001 0.00000 0.00029 0.00015 0.99095 D29 -1.03076 -0.00019 0.00000 0.00168 0.00133 -1.02943 D30 3.10633 -0.00019 0.00000 0.00023 0.00001 3.10634 D31 -1.24554 -0.00003 0.00000 0.03742 0.03729 -1.20824 D32 1.60686 -0.00026 0.00000 -0.00949 -0.00938 1.59747 D33 0.49723 0.00145 0.00000 0.10099 0.10032 0.59756 D34 -2.93356 0.00122 0.00000 0.05408 0.05365 -2.87991 D35 -3.09853 -0.00072 0.00000 -0.00440 -0.00415 -3.10268 D36 -0.24614 -0.00095 0.00000 -0.05131 -0.05082 -0.29696 D37 1.24677 -0.00033 0.00000 -0.03941 -0.03941 1.20736 D38 -0.52669 -0.00018 0.00000 -0.06092 -0.06092 -0.58762 D39 3.12779 -0.00041 0.00000 -0.02588 -0.02583 3.10197 D40 -1.60725 0.00003 0.00000 0.00876 0.00879 -1.59847 D41 2.90247 0.00019 0.00000 -0.01275 -0.01272 2.88974 D42 0.27377 -0.00004 0.00000 0.02229 0.02237 0.29614 Item Value Threshold Converged? Maximum Force 0.009982 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.109188 0.001800 NO RMS Displacement 0.031781 0.001200 NO Predicted change in Energy=-2.437317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992491 -1.205554 -0.234816 2 1 0 -0.846768 -1.272932 -1.296219 3 1 0 -1.296789 -2.126806 0.228839 4 6 0 -1.400520 -0.000399 0.314720 5 6 0 -0.986870 1.204562 -0.231642 6 1 0 -1.768156 -0.001243 1.325811 7 1 0 -0.850460 1.274084 -1.294079 8 1 0 -1.287019 2.126438 0.233473 9 6 0 0.986787 1.204637 0.231662 10 1 0 0.850394 1.274122 1.294102 11 1 0 1.286837 2.126543 -0.233456 12 6 0 1.400508 -0.000278 -0.314738 13 6 0 0.992604 -1.205482 0.234785 14 1 0 1.768094 -0.001069 -1.325848 15 1 0 0.846883 -1.272898 1.296186 16 1 0 1.296960 -2.126698 -0.228900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073476 0.000000 3 H 1.075304 1.804833 0.000000 4 C 1.385957 2.126289 2.130667 0.000000 5 C 2.410124 2.700171 3.377292 1.386199 0.000000 6 H 2.118390 3.056336 2.437940 1.075854 2.118969 7 H 2.700151 2.547020 3.752938 2.124878 1.073412 8 H 3.377605 3.753598 4.253258 2.131412 1.075304 9 C 3.153437 3.440159 4.038965 2.675489 2.027306 10 H 3.447116 4.009689 4.160708 2.765900 2.389199 11 H 4.037105 4.151888 4.997982 3.470773 2.453528 12 C 2.680582 2.762825 3.477500 2.870884 2.675465 13 C 2.039884 2.394120 2.467832 2.680608 3.153439 14 H 3.203430 2.907923 4.040955 3.568134 3.200102 15 H 2.394118 3.096614 2.542384 2.762851 3.440162 16 H 2.467819 2.542373 2.633830 3.477509 4.038958 6 7 8 9 10 6 H 0.000000 7 H 3.054906 0.000000 8 H 2.439615 1.802916 0.000000 9 C 3.200159 2.389180 2.453551 0.000000 10 H 2.912793 3.097028 2.533755 1.073410 0.000000 11 H 4.036306 2.533702 2.615867 1.075303 1.802924 12 C 3.568169 2.765857 3.470772 1.386196 2.124873 13 C 3.203486 3.447109 4.037125 2.410128 2.700151 14 H 4.419995 2.912705 4.036271 2.118963 3.054901 15 H 2.907991 4.009684 4.151914 2.700179 2.547024 16 H 4.040993 4.160690 4.997991 3.377295 3.752937 11 12 13 14 15 11 H 0.000000 12 C 2.131408 0.000000 13 C 3.377605 1.385957 0.000000 14 H 2.439603 1.075855 2.118389 0.000000 15 H 3.753607 2.126297 1.073477 3.056345 0.000000 16 H 4.253256 2.130669 1.075302 2.437942 1.804836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986424 1.205183 0.259283 2 1 0 -0.814489 1.272576 1.316755 3 1 0 -1.302133 2.126419 -0.196710 4 6 0 -1.407879 0.000007 -0.279980 5 6 0 -0.980795 -1.204933 0.255991 6 1 0 -1.800417 0.000828 -1.281666 7 1 0 -0.818139 -1.274440 1.314729 8 1 0 -1.292327 -2.126825 -0.201548 9 6 0 0.980795 -1.204942 -0.256000 10 1 0 0.818162 -1.274442 -1.314739 11 1 0 1.292294 -2.126833 0.201560 12 6 0 1.407864 -0.000006 0.279987 13 6 0 0.986446 1.205178 -0.259286 14 1 0 1.800353 0.000807 1.281694 15 1 0 0.814507 1.272578 -1.316759 16 1 0 1.302147 2.126409 0.196719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955137 4.0258912 2.4712023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8290316342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans state freeze 2nd opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000001 -0.005953 -0.000029 Ang= 0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619190020 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340518 0.000378148 0.000082541 2 1 -0.001044011 -0.000328473 -0.000373670 3 1 -0.000423845 -0.000111578 -0.000139024 4 6 -0.003624105 -0.002046798 0.000903284 5 6 0.003969617 0.001803490 -0.000471759 6 1 0.000126520 -0.000006804 0.000092685 7 1 -0.000976409 0.000312009 -0.000615145 8 1 -0.000989279 -0.000000454 -0.000081575 9 6 -0.003973530 0.001802173 0.000469830 10 1 0.000976060 0.000313295 0.000616361 11 1 0.000990487 0.000000367 0.000082930 12 6 0.003628256 -0.002048768 -0.000903461 13 6 -0.001345512 0.000380333 -0.000083271 14 1 -0.000125465 -0.000007371 -0.000091477 15 1 0.001046052 -0.000327684 0.000372822 16 1 0.000424647 -0.000111886 0.000138929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003973530 RMS 0.001343970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002811464 RMS 0.000580143 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05483 0.00828 0.01529 0.02047 0.02397 Eigenvalues --- 0.02476 0.03556 0.04570 0.05996 0.06184 Eigenvalues --- 0.06226 0.06330 0.07040 0.07095 0.07272 Eigenvalues --- 0.07791 0.07985 0.08033 0.08418 0.08450 Eigenvalues --- 0.09182 0.09429 0.11433 0.14346 0.14849 Eigenvalues --- 0.15205 0.16957 0.22071 0.36481 0.36481 Eigenvalues --- 0.36696 0.36697 0.36756 0.36757 0.36808 Eigenvalues --- 0.36811 0.36968 0.36972 0.43583 0.46149 Eigenvalues --- 0.49950 0.50850 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 D33 1 0.64525 -0.56343 -0.11674 -0.11666 -0.10730 D16 D36 D20 D39 D3 1 -0.10729 0.10176 0.10172 0.10026 0.10021 RFO step: Lambda0=3.665247459D-05 Lambda=-2.70081047D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00720972 RMS(Int)= 0.00008916 Iteration 2 RMS(Cart)= 0.00007008 RMS(Int)= 0.00006040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 0.00025 0.00000 0.00097 0.00097 2.02955 R2 2.03203 0.00016 0.00000 0.00066 0.00066 2.03269 R3 2.61908 0.00051 0.00000 0.00470 0.00470 2.62377 R4 3.85482 0.00137 0.00000 -0.03997 -0.03996 3.81486 R5 2.61954 0.00281 0.00000 0.00460 0.00460 2.62414 R6 2.03307 0.00004 0.00000 0.00013 0.00013 2.03320 R7 2.02845 0.00050 0.00000 0.00164 0.00164 2.03010 R8 2.03203 0.00024 0.00000 0.00090 0.00090 2.03293 R9 3.83105 0.00035 0.00000 0.00602 0.00601 3.83706 R10 2.02845 0.00051 0.00000 0.00165 0.00165 2.03010 R11 2.03203 0.00024 0.00000 0.00090 0.00090 2.03293 R12 2.61953 0.00281 0.00000 0.00461 0.00461 2.62414 R13 2.61908 0.00051 0.00000 0.00470 0.00469 2.62377 R14 2.03307 0.00004 0.00000 0.00013 0.00013 2.03320 R15 2.02858 0.00025 0.00000 0.00097 0.00097 2.02955 R16 2.03203 0.00016 0.00000 0.00066 0.00066 2.03269 A1 1.99432 -0.00017 0.00000 -0.00679 -0.00693 1.98739 A2 2.07897 0.00002 0.00000 -0.00379 -0.00405 2.07493 A3 1.66646 0.00035 0.00000 0.01375 0.01376 1.68023 A4 2.08368 -0.00034 0.00000 -0.00526 -0.00537 2.07832 A5 1.74787 0.00030 0.00000 0.00348 0.00349 1.75137 A6 1.76724 0.00029 0.00000 0.01283 0.01285 1.78009 A7 2.10799 -0.00040 0.00000 -0.00468 -0.00479 2.10320 A8 2.06298 0.00022 0.00000 0.00029 0.00027 2.06325 A9 2.06357 0.00006 0.00000 -0.00083 -0.00085 2.06272 A10 2.07640 -0.00008 0.00000 -0.00120 -0.00129 2.07511 A11 2.08455 -0.00042 0.00000 -0.00703 -0.00709 2.07746 A12 1.77263 0.00013 0.00000 0.00265 0.00268 1.77531 A13 1.99113 -0.00013 0.00000 -0.00380 -0.00393 1.98720 A14 1.67345 0.00062 0.00000 0.00915 0.00914 1.68259 A15 1.74453 0.00046 0.00000 0.01114 0.01115 1.75568 A16 1.67347 0.00061 0.00000 0.00913 0.00913 1.68260 A17 1.74450 0.00047 0.00000 0.01116 0.01117 1.75567 A18 1.77261 0.00013 0.00000 0.00267 0.00270 1.77531 A19 1.99115 -0.00013 0.00000 -0.00382 -0.00395 1.98720 A20 2.07640 -0.00008 0.00000 -0.00120 -0.00129 2.07511 A21 2.08455 -0.00042 0.00000 -0.00703 -0.00709 2.07746 A22 2.10800 -0.00040 0.00000 -0.00469 -0.00480 2.10320 A23 2.06356 0.00007 0.00000 -0.00083 -0.00084 2.06272 A24 2.06298 0.00022 0.00000 0.00029 0.00027 2.06325 A25 1.76722 0.00029 0.00000 0.01285 0.01287 1.78009 A26 1.66646 0.00035 0.00000 0.01376 0.01377 1.68023 A27 1.74786 0.00030 0.00000 0.00349 0.00350 1.75136 A28 2.07899 0.00002 0.00000 -0.00381 -0.00406 2.07492 A29 2.08369 -0.00034 0.00000 -0.00526 -0.00537 2.07832 A30 1.99433 -0.00017 0.00000 -0.00680 -0.00693 1.98740 D1 -0.58767 -0.00102 0.00000 -0.03496 -0.03491 -0.62257 D2 2.88968 -0.00063 0.00000 -0.01739 -0.01734 2.87234 D3 3.10196 0.00000 0.00000 -0.00131 -0.00134 3.10062 D4 0.29612 0.00039 0.00000 0.01626 0.01622 0.31234 D5 1.20733 -0.00042 0.00000 -0.01192 -0.01190 1.19542 D6 -1.59851 -0.00003 0.00000 0.00565 0.00566 -1.59285 D7 1.15309 -0.00014 0.00000 0.00572 0.00575 1.15884 D8 -3.01536 0.00005 0.00000 0.00873 0.00881 -3.00655 D9 -0.99275 0.00002 0.00000 0.00575 0.00578 -0.98697 D10 -3.10749 -0.00017 0.00000 0.00274 0.00272 -3.10477 D11 -0.99276 0.00002 0.00000 0.00575 0.00578 -0.98697 D12 1.02985 -0.00002 0.00000 0.00277 0.00276 1.03261 D13 -0.96164 -0.00033 0.00000 0.00270 0.00268 -0.95896 D14 1.15309 -0.00014 0.00000 0.00571 0.00574 1.15883 D15 -3.10748 -0.00017 0.00000 0.00273 0.00271 -3.10477 D16 0.59758 0.00084 0.00000 0.02642 0.02639 0.62397 D17 -3.10269 -0.00043 0.00000 0.00179 0.00181 -3.10088 D18 -1.20821 0.00005 0.00000 0.01427 0.01425 -1.19396 D19 -2.87988 0.00049 0.00000 0.00905 0.00904 -2.87084 D20 -0.29696 -0.00078 0.00000 -0.01557 -0.01554 -0.31250 D21 1.59752 -0.00030 0.00000 -0.00310 -0.00310 1.59442 D22 -1.15649 0.00009 0.00000 -0.00124 -0.00124 -1.15773 D23 3.10632 -0.00002 0.00000 -0.00174 -0.00177 3.10455 D24 0.95890 0.00022 0.00000 0.00091 0.00088 0.95978 D25 3.01131 -0.00004 0.00000 -0.00339 -0.00336 3.00795 D26 0.99093 -0.00015 0.00000 -0.00389 -0.00389 0.98704 D27 -1.15649 0.00009 0.00000 -0.00124 -0.00124 -1.15773 D28 0.99095 -0.00015 0.00000 -0.00391 -0.00391 0.98704 D29 -1.02943 -0.00027 0.00000 -0.00441 -0.00444 -1.03387 D30 3.10634 -0.00002 0.00000 -0.00176 -0.00179 3.10455 D31 -1.20824 0.00006 0.00000 0.01430 0.01429 -1.19396 D32 1.59747 -0.00030 0.00000 -0.00307 -0.00307 1.59441 D33 0.59756 0.00084 0.00000 0.02644 0.02641 0.62397 D34 -2.87991 0.00049 0.00000 0.00907 0.00906 -2.87085 D35 -3.10268 -0.00043 0.00000 0.00179 0.00181 -3.10087 D36 -0.29696 -0.00078 0.00000 -0.01558 -0.01555 -0.31251 D37 1.20736 -0.00042 0.00000 -0.01195 -0.01193 1.19543 D38 -0.58762 -0.00102 0.00000 -0.03501 -0.03496 -0.62257 D39 3.10197 0.00000 0.00000 -0.00132 -0.00135 3.10062 D40 -1.59847 -0.00003 0.00000 0.00563 0.00563 -1.59283 D41 2.88974 -0.00064 0.00000 -0.01744 -0.01739 2.87235 D42 0.29614 0.00039 0.00000 0.01626 0.01622 0.31236 Item Value Threshold Converged? Maximum Force 0.002811 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.025967 0.001800 NO RMS Displacement 0.007216 0.001200 NO Predicted change in Energy=-1.169871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982492 -1.205467 -0.231190 2 1 0 -0.852721 -1.277479 -1.294878 3 1 0 -1.290138 -2.125716 0.233058 4 6 0 -1.406845 -0.000499 0.312638 5 6 0 -0.988088 1.205636 -0.233429 6 1 0 -1.774346 -0.000166 1.323853 7 1 0 -0.859810 1.276936 -1.297640 8 1 0 -1.300753 2.124898 0.229712 9 6 0 0.987995 1.205710 0.233443 10 1 0 0.859718 1.276977 1.297655 11 1 0 1.300579 2.125007 -0.229683 12 6 0 1.406844 -0.000380 -0.312653 13 6 0 0.982589 -1.205392 0.231150 14 1 0 1.774330 0.000004 -1.323874 15 1 0 0.852830 -1.277433 1.294837 16 1 0 1.290304 -2.125607 -0.233119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073992 0.000000 3 H 1.075654 1.801507 0.000000 4 C 1.388442 2.126461 2.129906 0.000000 5 C 2.411110 2.703860 3.377388 1.388635 0.000000 6 H 2.120835 3.055924 2.437673 1.075924 2.120681 7 H 2.704568 2.554427 3.755830 2.126989 1.074282 8 H 3.377136 3.755166 4.250628 2.129658 1.075780 9 C 3.148409 3.448221 4.035875 2.682624 2.030487 10 H 3.448714 4.022303 4.163359 2.781997 2.400770 11 H 4.037879 4.165123 4.999459 3.484542 2.466426 12 C 2.677275 2.775137 3.476862 2.882332 2.682620 13 C 2.018738 2.387954 2.451997 2.677275 3.148406 14 H 3.201123 2.921336 4.041496 3.577436 3.205242 15 H 2.387958 3.100891 2.537571 2.775141 3.448218 16 H 2.451992 2.537560 2.622214 3.476859 4.035871 6 7 8 9 10 6 H 0.000000 7 H 3.056074 0.000000 8 H 2.436664 1.801741 0.000000 9 C 3.205255 2.400765 2.466432 0.000000 10 H 2.927469 3.113251 2.554820 1.074282 0.000000 11 H 4.047839 2.554806 2.641585 1.075779 1.801743 12 C 3.577447 2.781988 3.484544 1.388635 2.126988 13 C 3.201134 3.448708 4.037881 2.411109 2.704567 14 H 4.427591 2.927446 4.047831 2.120681 3.056074 15 H 2.921353 4.022297 4.165125 2.703854 2.554421 16 H 4.041503 4.163352 4.999458 3.377388 3.755829 11 12 13 14 15 11 H 0.000000 12 C 2.129658 0.000000 13 C 3.377135 1.388441 0.000000 14 H 2.436664 1.075925 2.120833 0.000000 15 H 3.755162 2.126458 1.073991 3.055921 0.000000 16 H 4.250628 2.129906 1.075654 2.437673 1.801508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976525 1.205312 0.255441 2 1 0 -0.820445 1.277343 1.315586 3 1 0 -1.295626 2.125540 -0.201053 4 6 0 -1.414159 0.000317 -0.277695 5 6 0 -0.981940 -1.205791 0.257842 6 1 0 -1.806600 -0.000047 -1.279495 7 1 0 -0.827332 -1.277073 1.318549 8 1 0 -1.305936 -2.125074 -0.197401 9 6 0 0.981970 -1.205769 -0.257843 10 1 0 0.827370 -1.277055 -1.318550 11 1 0 1.305979 -2.125045 0.197406 12 6 0 1.414158 0.000348 0.277696 13 6 0 0.976499 1.205332 -0.255442 14 1 0 1.806584 -0.000005 1.279502 15 1 0 0.820423 1.277355 -1.315588 16 1 0 1.295574 2.125569 0.201051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946357 4.0229096 2.4685837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7014274704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans state freeze 2nd opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000356 -0.000008 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312757 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001434459 -0.001093879 -0.000501843 2 1 -0.000364031 -0.000067808 -0.000240444 3 1 -0.000400019 -0.000152740 -0.000050399 4 6 0.000073019 0.001545630 0.000468276 5 6 -0.000557388 -0.000362463 0.000096359 6 1 0.000060796 -0.000020257 -0.000021565 7 1 0.000378065 0.000010627 0.000132777 8 1 0.000141858 0.000141077 0.000085971 9 6 0.000557007 -0.000362839 -0.000096653 10 1 -0.000378225 0.000010832 -0.000132665 11 1 -0.000141469 0.000141299 -0.000085761 12 6 -0.000073380 0.001545933 -0.000469324 13 6 -0.001434428 -0.001094227 0.000502424 14 1 -0.000060311 -0.000020074 0.000021723 15 1 0.000363770 -0.000068281 0.000240717 16 1 0.000400277 -0.000152829 0.000050406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545933 RMS 0.000546434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422825 RMS 0.000271047 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05727 0.00824 0.01393 0.01939 0.02403 Eigenvalues --- 0.02496 0.03557 0.04541 0.06014 0.06151 Eigenvalues --- 0.06242 0.06366 0.07058 0.07103 0.07250 Eigenvalues --- 0.07742 0.08000 0.08009 0.08417 0.08567 Eigenvalues --- 0.09246 0.09584 0.11515 0.14508 0.14757 Eigenvalues --- 0.15120 0.16974 0.22075 0.36481 0.36481 Eigenvalues --- 0.36696 0.36696 0.36755 0.36756 0.36808 Eigenvalues --- 0.36809 0.36968 0.36976 0.43618 0.46238 Eigenvalues --- 0.49955 0.50890 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 A6 1 0.61603 -0.59326 -0.11165 -0.11159 0.10216 A25 R3 R13 D39 D3 1 0.10215 0.10158 0.10157 0.09974 0.09970 RFO step: Lambda0=5.859228741D-06 Lambda=-3.07108724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331874 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 0.00020 0.00000 0.00061 0.00061 2.03016 R2 2.03269 0.00022 0.00000 0.00075 0.00075 2.03345 R3 2.62377 0.00142 0.00000 0.00207 0.00207 2.62584 R4 3.81486 -0.00028 0.00000 -0.00229 -0.00229 3.81257 R5 2.62414 -0.00033 0.00000 0.00144 0.00145 2.62559 R6 2.03320 -0.00004 0.00000 -0.00013 -0.00013 2.03307 R7 2.03010 -0.00009 0.00000 -0.00010 -0.00010 2.03000 R8 2.03293 0.00012 0.00000 0.00048 0.00048 2.03341 R9 3.83706 -0.00046 0.00000 -0.01983 -0.01983 3.81723 R10 2.03010 -0.00009 0.00000 -0.00010 -0.00010 2.03000 R11 2.03293 0.00012 0.00000 0.00048 0.00048 2.03341 R12 2.62414 -0.00033 0.00000 0.00145 0.00145 2.62559 R13 2.62377 0.00142 0.00000 0.00207 0.00207 2.62585 R14 2.03320 -0.00004 0.00000 -0.00013 -0.00013 2.03307 R15 2.02955 0.00020 0.00000 0.00061 0.00061 2.03016 R16 2.03269 0.00022 0.00000 0.00075 0.00075 2.03344 A1 1.98739 -0.00009 0.00000 -0.00174 -0.00176 1.98564 A2 2.07493 -0.00012 0.00000 -0.00038 -0.00038 2.07454 A3 1.68023 0.00043 0.00000 0.00423 0.00423 1.68445 A4 2.07832 0.00001 0.00000 -0.00145 -0.00145 2.07687 A5 1.75137 0.00020 0.00000 0.00382 0.00382 1.75519 A6 1.78009 -0.00026 0.00000 -0.00141 -0.00140 1.77869 A7 2.10320 0.00013 0.00000 0.00050 0.00050 2.10370 A8 2.06325 -0.00009 0.00000 -0.00061 -0.00061 2.06263 A9 2.06272 -0.00001 0.00000 -0.00058 -0.00058 2.06214 A10 2.07511 0.00007 0.00000 0.00004 0.00004 2.07516 A11 2.07746 0.00007 0.00000 -0.00038 -0.00038 2.07708 A12 1.77531 0.00008 0.00000 0.00215 0.00215 1.77746 A13 1.98720 0.00003 0.00000 -0.00092 -0.00092 1.98627 A14 1.68259 -0.00028 0.00000 0.00055 0.00055 1.68314 A15 1.75568 -0.00012 0.00000 -0.00054 -0.00054 1.75514 A16 1.68260 -0.00028 0.00000 0.00054 0.00054 1.68314 A17 1.75567 -0.00012 0.00000 -0.00053 -0.00053 1.75514 A18 1.77531 0.00008 0.00000 0.00216 0.00216 1.77747 A19 1.98720 0.00003 0.00000 -0.00093 -0.00093 1.98627 A20 2.07511 0.00007 0.00000 0.00004 0.00004 2.07515 A21 2.07746 0.00007 0.00000 -0.00037 -0.00038 2.07708 A22 2.10320 0.00013 0.00000 0.00049 0.00049 2.10369 A23 2.06272 -0.00001 0.00000 -0.00058 -0.00058 2.06214 A24 2.06325 -0.00009 0.00000 -0.00061 -0.00061 2.06264 A25 1.78009 -0.00026 0.00000 -0.00141 -0.00140 1.77869 A26 1.68023 0.00043 0.00000 0.00423 0.00422 1.68446 A27 1.75136 0.00020 0.00000 0.00383 0.00383 1.75519 A28 2.07492 -0.00012 0.00000 -0.00038 -0.00038 2.07454 A29 2.07832 0.00001 0.00000 -0.00145 -0.00145 2.07687 A30 1.98740 -0.00009 0.00000 -0.00174 -0.00176 1.98563 D1 -0.62257 -0.00009 0.00000 -0.00584 -0.00584 -0.62841 D2 2.87234 -0.00019 0.00000 -0.00351 -0.00351 2.86883 D3 3.10062 0.00030 0.00000 0.00133 0.00133 3.10195 D4 0.31234 0.00020 0.00000 0.00366 0.00366 0.31601 D5 1.19542 0.00022 0.00000 -0.00179 -0.00179 1.19363 D6 -1.59285 0.00012 0.00000 0.00054 0.00054 -1.59231 D7 1.15884 0.00003 0.00000 0.00171 0.00171 1.16055 D8 -3.00655 -0.00002 0.00000 0.00229 0.00228 -3.00427 D9 -0.98697 0.00003 0.00000 0.00236 0.00236 -0.98461 D10 -3.10477 0.00009 0.00000 0.00179 0.00179 -3.10298 D11 -0.98697 0.00003 0.00000 0.00236 0.00236 -0.98461 D12 1.03261 0.00009 0.00000 0.00243 0.00244 1.03505 D13 -0.95896 0.00009 0.00000 0.00114 0.00114 -0.95782 D14 1.15883 0.00003 0.00000 0.00172 0.00171 1.16055 D15 -3.10477 0.00009 0.00000 0.00179 0.00179 -3.10298 D16 0.62397 -0.00027 0.00000 0.00214 0.00214 0.62610 D17 -3.10088 0.00006 0.00000 -0.00048 -0.00048 -3.10136 D18 -1.19396 -0.00001 0.00000 0.00013 0.00013 -1.19383 D19 -2.87084 -0.00018 0.00000 -0.00020 -0.00020 -2.87104 D20 -0.31250 0.00015 0.00000 -0.00282 -0.00282 -0.31532 D21 1.59442 0.00008 0.00000 -0.00221 -0.00221 1.59221 D22 -1.15773 -0.00006 0.00000 -0.00132 -0.00132 -1.15905 D23 3.10455 0.00001 0.00000 -0.00038 -0.00038 3.10417 D24 0.95978 -0.00005 0.00000 -0.00055 -0.00055 0.95923 D25 3.00795 -0.00007 0.00000 -0.00209 -0.00209 3.00586 D26 0.98704 0.00000 0.00000 -0.00115 -0.00115 0.98589 D27 -1.15773 -0.00006 0.00000 -0.00132 -0.00132 -1.15905 D28 0.98704 0.00000 0.00000 -0.00116 -0.00116 0.98589 D29 -1.03387 0.00007 0.00000 -0.00022 -0.00022 -1.03409 D30 3.10455 0.00001 0.00000 -0.00039 -0.00039 3.10416 D31 -1.19396 -0.00001 0.00000 0.00013 0.00013 -1.19383 D32 1.59441 0.00008 0.00000 -0.00220 -0.00220 1.59221 D33 0.62397 -0.00027 0.00000 0.00213 0.00214 0.62610 D34 -2.87085 -0.00018 0.00000 -0.00019 -0.00019 -2.87105 D35 -3.10087 0.00006 0.00000 -0.00049 -0.00049 -3.10136 D36 -0.31251 0.00015 0.00000 -0.00282 -0.00282 -0.31533 D37 1.19543 0.00022 0.00000 -0.00180 -0.00180 1.19363 D38 -0.62257 -0.00009 0.00000 -0.00585 -0.00584 -0.62842 D39 3.10062 0.00030 0.00000 0.00133 0.00133 3.10194 D40 -1.59283 0.00012 0.00000 0.00053 0.00053 -1.59231 D41 2.87235 -0.00019 0.00000 -0.00352 -0.00352 2.86883 D42 0.31236 0.00020 0.00000 0.00365 0.00365 0.31601 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.010295 0.001800 NO RMS Displacement 0.003318 0.001200 NO Predicted change in Energy=-1.243485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981755 -1.206783 -0.231678 2 1 0 -0.855794 -1.279995 -1.296069 3 1 0 -1.293922 -2.126086 0.232351 4 6 0 -1.404815 -0.000148 0.312256 5 6 0 -0.982882 1.206283 -0.232657 6 1 0 -1.771698 0.000391 1.323621 7 1 0 -0.854742 1.278690 -1.296756 8 1 0 -1.295305 2.125796 0.230739 9 6 0 0.982784 1.206356 0.232667 10 1 0 0.854637 1.278729 1.296767 11 1 0 1.295134 2.125905 -0.230708 12 6 0 1.404816 -0.000029 -0.312272 13 6 0 0.981851 -1.206710 0.231638 14 1 0 1.771699 0.000561 -1.323637 15 1 0 0.855898 -1.279954 1.296027 16 1 0 1.294090 -2.125978 -0.232411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074315 0.000000 3 H 1.076053 1.801081 0.000000 4 C 1.389537 2.127473 2.130328 0.000000 5 C 2.413066 2.707134 3.379003 1.389400 0.000000 6 H 2.121376 3.056312 2.437426 1.075854 2.120945 7 H 2.707046 2.558686 3.758131 2.127657 1.074229 8 H 3.379087 3.758155 4.251883 2.130323 1.076034 9 C 3.146152 3.449542 4.035909 2.676306 2.019992 10 H 3.447644 4.024356 4.164379 2.776672 2.391832 11 H 4.036216 4.166731 4.999707 3.479172 2.456637 12 C 2.675532 2.777864 3.478494 2.878204 2.676308 13 C 2.017526 2.390857 2.454465 2.675531 3.146153 14 H 3.198682 2.923065 4.042495 3.573008 3.198705 15 H 2.390859 3.106260 2.543437 2.777865 3.449545 16 H 2.454464 2.543434 2.629413 3.478492 4.035910 6 7 8 9 10 6 H 0.000000 7 H 3.056343 0.000000 8 H 2.436942 1.801368 0.000000 9 C 3.198703 2.391833 2.456637 0.000000 10 H 2.921045 3.106177 2.544836 1.074229 0.000000 11 H 4.042179 2.544838 2.631218 1.076034 1.801367 12 C 3.573008 2.776677 3.479173 1.389400 2.127657 13 C 3.198680 3.447647 4.036216 2.413066 2.707044 14 H 4.423080 2.921049 4.042180 2.120945 3.056343 15 H 2.923065 4.024360 4.166731 2.707134 2.558684 16 H 4.042492 4.164382 4.999706 3.379003 3.758129 11 12 13 14 15 11 H 0.000000 12 C 2.130323 0.000000 13 C 3.379087 1.389538 0.000000 14 H 2.436943 1.075855 2.121378 0.000000 15 H 3.758155 2.127474 1.074315 3.056314 0.000000 16 H 4.251884 2.130328 1.076053 2.437428 1.801081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975712 1.206574 0.256084 2 1 0 -0.823233 1.279802 1.317000 3 1 0 -1.299393 2.125861 -0.200020 4 6 0 -1.412169 -0.000082 -0.277113 5 6 0 -0.976727 -1.206492 0.257114 6 1 0 -1.804174 -0.000645 -1.279009 7 1 0 -0.822073 -1.278884 1.317684 8 1 0 -1.300583 -2.126022 -0.198334 9 6 0 0.976716 -1.206500 -0.257114 10 1 0 0.822059 -1.278889 -1.317684 11 1 0 1.300564 -2.126033 0.198332 12 6 0 1.412170 -0.000094 0.277113 13 6 0 0.975722 1.206566 -0.256084 14 1 0 1.804175 -0.000662 1.279009 15 1 0 0.823246 1.279795 -1.317000 16 1 0 1.299410 2.125850 0.200020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888797 4.0377287 2.4722779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7778954414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans state freeze 2nd opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000155 0.000008 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321923 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152782 -0.000104603 -0.000134201 2 1 0.000028590 0.000045691 0.000012904 3 1 -0.000066234 0.000053463 0.000011033 4 6 -0.000008544 0.000431863 0.000074046 5 6 -0.000377685 -0.000317948 0.000011256 6 1 0.000001659 -0.000029309 0.000013505 7 1 0.000028560 -0.000036887 -0.000007111 8 1 -0.000008467 -0.000042323 0.000009937 9 6 0.000377959 -0.000317850 -0.000011176 10 1 -0.000028485 -0.000036881 0.000007156 11 1 0.000008482 -0.000042337 -0.000010030 12 6 0.000007804 0.000431757 -0.000073893 13 6 -0.000152324 -0.000104388 0.000134130 14 1 -0.000001671 -0.000029470 -0.000013338 15 1 -0.000028738 0.000045775 -0.000013149 16 1 0.000066310 0.000053446 -0.000011070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431863 RMS 0.000144887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372099 RMS 0.000072675 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05434 0.00844 0.01560 0.01843 0.02403 Eigenvalues --- 0.02499 0.03557 0.04539 0.06022 0.06149 Eigenvalues --- 0.06246 0.06324 0.07051 0.07138 0.07249 Eigenvalues --- 0.07740 0.07983 0.08015 0.08187 0.08530 Eigenvalues --- 0.09254 0.09807 0.11523 0.14748 0.14800 Eigenvalues --- 0.15131 0.16980 0.22075 0.36481 0.36482 Eigenvalues --- 0.36696 0.36697 0.36756 0.36758 0.36806 Eigenvalues --- 0.36809 0.36968 0.36978 0.43605 0.45872 Eigenvalues --- 0.49954 0.51039 Eigenvectors required to have negative eigenvalues: R4 R9 A18 A12 D4 1 -0.62369 0.56221 -0.10683 -0.10679 0.10671 D42 R13 R3 A6 A25 1 0.10667 0.10609 0.10608 0.10441 0.10440 RFO step: Lambda0=1.281029597D-06 Lambda=-2.45421285D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093017 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00001 0.00000 -0.00011 -0.00011 2.03006 R2 2.03345 -0.00002 0.00000 -0.00013 -0.00013 2.03332 R3 2.62584 0.00007 0.00000 -0.00054 -0.00054 2.62530 R4 3.81257 -0.00002 0.00000 0.00586 0.00586 3.81843 R5 2.62559 -0.00037 0.00000 -0.00042 -0.00042 2.62517 R6 2.03307 0.00001 0.00000 0.00003 0.00003 2.03310 R7 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R8 2.03341 -0.00003 0.00000 -0.00012 -0.00012 2.03329 R9 3.81723 0.00026 0.00000 0.00123 0.00123 3.81846 R10 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R11 2.03341 -0.00003 0.00000 -0.00012 -0.00012 2.03329 R12 2.62559 -0.00037 0.00000 -0.00042 -0.00042 2.62517 R13 2.62585 0.00007 0.00000 -0.00054 -0.00054 2.62530 R14 2.03307 0.00001 0.00000 0.00003 0.00003 2.03310 R15 2.03016 -0.00001 0.00000 -0.00011 -0.00011 2.03006 R16 2.03344 -0.00002 0.00000 -0.00013 -0.00013 2.03332 A1 1.98564 0.00003 0.00000 0.00080 0.00080 1.98643 A2 2.07454 0.00002 0.00000 0.00030 0.00030 2.07484 A3 1.68445 -0.00001 0.00000 -0.00122 -0.00122 1.68323 A4 2.07687 -0.00006 0.00000 0.00014 0.00014 2.07701 A5 1.75519 0.00003 0.00000 -0.00004 -0.00004 1.75515 A6 1.77869 0.00002 0.00000 -0.00092 -0.00092 1.77777 A7 2.10370 -0.00008 0.00000 -0.00052 -0.00052 2.10318 A8 2.06263 0.00000 0.00000 0.00021 0.00021 2.06284 A9 2.06214 0.00008 0.00000 0.00062 0.00062 2.06276 A10 2.07516 0.00003 0.00000 -0.00019 -0.00019 2.07497 A11 2.07708 -0.00006 0.00000 0.00000 0.00000 2.07709 A12 1.77746 0.00003 0.00000 0.00024 0.00024 1.77770 A13 1.98627 0.00003 0.00000 0.00028 0.00028 1.98655 A14 1.68314 -0.00006 0.00000 -0.00017 -0.00017 1.68297 A15 1.75514 0.00003 0.00000 -0.00025 -0.00025 1.75489 A16 1.68314 -0.00006 0.00000 -0.00017 -0.00017 1.68297 A17 1.75514 0.00003 0.00000 -0.00025 -0.00025 1.75489 A18 1.77747 0.00003 0.00000 0.00023 0.00023 1.77770 A19 1.98627 0.00003 0.00000 0.00028 0.00028 1.98655 A20 2.07515 0.00003 0.00000 -0.00019 -0.00019 2.07497 A21 2.07708 -0.00006 0.00000 0.00000 0.00000 2.07709 A22 2.10369 -0.00008 0.00000 -0.00052 -0.00052 2.10317 A23 2.06214 0.00008 0.00000 0.00062 0.00062 2.06276 A24 2.06264 0.00000 0.00000 0.00021 0.00021 2.06284 A25 1.77869 0.00002 0.00000 -0.00092 -0.00092 1.77777 A26 1.68446 -0.00001 0.00000 -0.00122 -0.00122 1.68323 A27 1.75519 0.00003 0.00000 -0.00004 -0.00004 1.75515 A28 2.07454 0.00002 0.00000 0.00030 0.00030 2.07484 A29 2.07687 -0.00006 0.00000 0.00014 0.00014 2.07701 A30 1.98563 0.00003 0.00000 0.00080 0.00080 1.98643 D1 -0.62841 0.00002 0.00000 0.00285 0.00285 -0.62556 D2 2.86883 0.00001 0.00000 0.00175 0.00175 2.87059 D3 3.10195 0.00005 0.00000 0.00033 0.00033 3.10227 D4 0.31601 0.00004 0.00000 -0.00077 -0.00077 0.31523 D5 1.19363 0.00003 0.00000 0.00093 0.00093 1.19456 D6 -1.59231 0.00002 0.00000 -0.00017 -0.00017 -1.59248 D7 1.16055 -0.00005 0.00000 -0.00166 -0.00166 1.15889 D8 -3.00427 -0.00003 0.00000 -0.00197 -0.00197 -3.00624 D9 -0.98461 0.00001 0.00000 -0.00147 -0.00147 -0.98608 D10 -3.10298 -0.00001 0.00000 -0.00116 -0.00116 -3.10414 D11 -0.98461 0.00001 0.00000 -0.00147 -0.00147 -0.98608 D12 1.03505 0.00004 0.00000 -0.00097 -0.00097 1.03409 D13 -0.95782 -0.00006 0.00000 -0.00135 -0.00135 -0.95917 D14 1.16055 -0.00005 0.00000 -0.00166 -0.00166 1.15889 D15 -3.10298 -0.00001 0.00000 -0.00116 -0.00116 -3.10414 D16 0.62610 0.00001 0.00000 -0.00101 -0.00101 0.62509 D17 -3.10136 0.00002 0.00000 -0.00074 -0.00074 -3.10210 D18 -1.19383 0.00005 0.00000 -0.00089 -0.00089 -1.19471 D19 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 D20 -0.31532 0.00001 0.00000 0.00028 0.00028 -0.31504 D21 1.59221 0.00004 0.00000 0.00013 0.00013 1.59234 D22 -1.15905 0.00005 0.00000 0.00053 0.00053 -1.15851 D23 3.10417 0.00003 0.00000 0.00034 0.00034 3.10450 D24 0.95923 0.00008 0.00000 0.00034 0.00034 0.95957 D25 3.00586 0.00003 0.00000 0.00073 0.00073 3.00658 D26 0.98589 0.00001 0.00000 0.00053 0.00053 0.98642 D27 -1.15905 0.00005 0.00000 0.00053 0.00053 -1.15851 D28 0.98589 0.00001 0.00000 0.00053 0.00053 0.98642 D29 -1.03409 -0.00001 0.00000 0.00033 0.00033 -1.03375 D30 3.10416 0.00003 0.00000 0.00034 0.00034 3.10450 D31 -1.19383 0.00005 0.00000 -0.00089 -0.00089 -1.19471 D32 1.59221 0.00004 0.00000 0.00013 0.00013 1.59234 D33 0.62610 0.00001 0.00000 -0.00101 -0.00101 0.62509 D34 -2.87105 0.00000 0.00000 0.00001 0.00001 -2.87104 D35 -3.10136 0.00002 0.00000 -0.00074 -0.00074 -3.10210 D36 -0.31533 0.00001 0.00000 0.00028 0.00028 -0.31505 D37 1.19363 0.00003 0.00000 0.00093 0.00093 1.19456 D38 -0.62842 0.00002 0.00000 0.00286 0.00286 -0.62556 D39 3.10194 0.00005 0.00000 0.00033 0.00033 3.10227 D40 -1.59231 0.00002 0.00000 -0.00017 -0.00017 -1.59248 D41 2.86883 0.00001 0.00000 0.00176 0.00176 2.87059 D42 0.31601 0.00004 0.00000 -0.00077 -0.00077 0.31523 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.002760 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-5.862699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983215 -1.206386 -0.232240 2 1 0 -0.855715 -1.278558 -1.296462 3 1 0 -1.295315 -2.125893 0.231276 4 6 0 -1.405306 -0.000190 0.312691 5 6 0 -0.983280 1.205879 -0.232383 6 1 0 -1.772169 -0.000078 1.324081 7 1 0 -0.855333 1.277902 -1.296535 8 1 0 -1.295233 2.125471 0.231032 9 6 0 0.983183 1.205953 0.232393 10 1 0 0.855230 1.277942 1.296547 11 1 0 1.295062 2.125579 -0.231002 12 6 0 1.405305 -0.000072 -0.312706 13 6 0 0.983311 -1.206313 0.232200 14 1 0 1.772167 0.000092 -1.324097 15 1 0 0.855819 -1.278516 1.296420 16 1 0 1.295484 -2.125784 -0.231336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.075986 1.801446 0.000000 4 C 1.389251 2.127356 2.130102 0.000000 5 C 2.412266 2.705728 3.378320 1.389178 0.000000 6 H 2.121265 3.056411 2.437356 1.075871 2.121145 7 H 2.705691 2.556459 3.756808 2.127345 1.074234 8 H 3.378350 3.756837 4.251363 2.130075 1.075972 9 C 3.146742 3.448440 4.036427 2.676959 2.020642 10 H 3.448037 4.023272 4.164821 2.776980 2.392266 11 H 4.036402 4.165237 4.999877 3.479438 2.456968 12 C 2.677069 2.777502 3.479710 2.879350 2.676959 13 C 2.020626 2.392498 2.457186 2.677069 3.146742 14 H 3.199980 2.922580 4.043321 3.574270 3.199727 15 H 2.392499 3.106829 2.545575 2.777503 3.448441 16 H 2.457186 2.545573 2.631776 3.479709 4.036428 6 7 8 9 10 6 H 0.000000 7 H 3.056378 0.000000 8 H 2.437248 1.801485 0.000000 9 C 3.199728 2.392266 2.456969 0.000000 10 H 2.921869 3.106461 2.545215 1.074234 0.000000 11 H 4.042847 2.545214 2.631180 1.075972 1.801485 12 C 3.574272 2.776980 3.479438 1.389178 2.127345 13 C 3.199981 3.448037 4.036403 2.412265 2.705690 14 H 4.424384 2.921868 4.042847 2.121145 3.056378 15 H 2.922583 4.023273 4.165238 2.705728 2.556458 16 H 4.043321 4.164822 4.999877 3.378320 3.756807 11 12 13 14 15 11 H 0.000000 12 C 2.130075 0.000000 13 C 3.378350 1.389251 0.000000 14 H 2.437249 1.075871 2.121265 0.000000 15 H 3.756836 2.127356 1.074259 3.056410 0.000000 16 H 4.251364 2.130103 1.075986 2.437356 1.801446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977165 1.206165 0.256659 2 1 0 -0.823178 1.278352 1.317371 3 1 0 -1.300757 2.125655 -0.198942 4 6 0 -1.412664 -0.000052 -0.277569 5 6 0 -0.977136 -1.206101 0.256826 6 1 0 -1.804626 -0.000189 -1.279499 7 1 0 -0.822698 -1.278107 1.317459 8 1 0 -1.300511 -2.125709 -0.198659 9 6 0 0.977129 -1.206106 -0.256826 10 1 0 0.822691 -1.278111 -1.317459 11 1 0 1.300498 -2.125716 0.198659 12 6 0 1.412664 -0.000060 0.277569 13 6 0 0.977172 1.206159 -0.256659 14 1 0 1.804625 -0.000200 1.279500 15 1 0 0.823187 1.278347 -1.317372 16 1 0 1.300768 2.125648 0.198942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909613 4.0330535 2.4714257 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7558082095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans state freeze 2nd opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000052 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322389 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039257 -0.000056500 -0.000016181 2 1 0.000016357 0.000014794 0.000013303 3 1 -0.000011166 -0.000006753 -0.000003098 4 6 0.000026405 0.000000639 0.000046310 5 6 0.000007694 0.000053406 -0.000017865 6 1 0.000013992 -0.000006958 -0.000010152 7 1 -0.000003943 -0.000011170 -0.000002225 8 1 -0.000025585 0.000012507 -0.000007973 9 6 -0.000007654 0.000053419 0.000017871 10 1 0.000003973 -0.000011144 0.000002234 11 1 0.000025623 0.000012511 0.000007965 12 6 -0.000026620 0.000000690 -0.000046391 13 6 -0.000039159 -0.000056508 0.000016234 14 1 -0.000013921 -0.000006945 0.000010181 15 1 -0.000016455 0.000014753 -0.000013318 16 1 0.000011201 -0.000006743 0.000003102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056508 RMS 0.000023530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065152 RMS 0.000015723 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05185 0.00763 0.01303 0.01949 0.02403 Eigenvalues --- 0.02480 0.03558 0.04540 0.06021 0.06125 Eigenvalues --- 0.06192 0.06247 0.07054 0.07156 0.07276 Eigenvalues --- 0.07752 0.07981 0.08016 0.08092 0.08575 Eigenvalues --- 0.09250 0.09933 0.11520 0.14751 0.15061 Eigenvalues --- 0.15229 0.16975 0.22075 0.36481 0.36486 Eigenvalues --- 0.36695 0.36696 0.36756 0.36764 0.36808 Eigenvalues --- 0.36810 0.36968 0.36979 0.43608 0.45500 Eigenvalues --- 0.49955 0.51269 Eigenvectors required to have negative eigenvalues: R9 R4 D1 D38 D41 1 -0.58597 0.56752 0.11512 0.11509 0.10739 D2 D4 D42 A6 A25 1 0.10734 -0.10657 -0.10652 -0.10320 -0.10317 RFO step: Lambda0=1.826503006D-08 Lambda=-2.21543249D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033729 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R2 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R3 2.62530 0.00004 0.00000 0.00003 0.00003 2.62534 R4 3.81843 -0.00007 0.00000 -0.00023 -0.00023 3.81820 R5 2.62517 0.00005 0.00000 0.00017 0.00017 2.62533 R6 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R7 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R8 2.03329 0.00001 0.00000 0.00004 0.00004 2.03334 R9 3.81846 0.00000 0.00000 -0.00016 -0.00016 3.81830 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R11 2.03329 0.00001 0.00000 0.00004 0.00004 2.03334 R12 2.62517 0.00005 0.00000 0.00017 0.00017 2.62533 R13 2.62530 0.00004 0.00000 0.00003 0.00003 2.62534 R14 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R15 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R16 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 A1 1.98643 0.00000 0.00000 0.00012 0.00012 1.98655 A2 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A3 1.68323 0.00000 0.00000 -0.00018 -0.00018 1.68305 A4 2.07701 0.00001 0.00000 0.00020 0.00020 2.07721 A5 1.75515 0.00000 0.00000 0.00004 0.00004 1.75519 A6 1.77777 0.00000 0.00000 -0.00026 -0.00026 1.77752 A7 2.10318 0.00002 0.00000 0.00005 0.00005 2.10323 A8 2.06284 -0.00001 0.00000 -0.00004 -0.00004 2.06281 A9 2.06276 0.00000 0.00000 0.00008 0.00008 2.06283 A10 2.07497 -0.00001 0.00000 -0.00021 -0.00021 2.07476 A11 2.07709 0.00001 0.00000 0.00008 0.00008 2.07716 A12 1.77770 -0.00002 0.00000 -0.00013 -0.00013 1.77757 A13 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98652 A14 1.68297 0.00001 0.00000 0.00013 0.00013 1.68311 A15 1.75489 0.00002 0.00000 0.00031 0.00031 1.75520 A16 1.68297 0.00001 0.00000 0.00014 0.00014 1.68311 A17 1.75489 0.00002 0.00000 0.00031 0.00031 1.75520 A18 1.77770 -0.00002 0.00000 -0.00014 -0.00014 1.77757 A19 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98652 A20 2.07497 -0.00001 0.00000 -0.00021 -0.00021 2.07476 A21 2.07709 0.00001 0.00000 0.00008 0.00008 2.07716 A22 2.10317 0.00002 0.00000 0.00005 0.00005 2.10323 A23 2.06276 0.00000 0.00000 0.00008 0.00008 2.06283 A24 2.06284 -0.00001 0.00000 -0.00004 -0.00004 2.06281 A25 1.77777 0.00000 0.00000 -0.00026 -0.00026 1.77752 A26 1.68323 0.00000 0.00000 -0.00018 -0.00018 1.68305 A27 1.75515 0.00000 0.00000 0.00004 0.00004 1.75519 A28 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A29 2.07701 0.00000 0.00000 0.00020 0.00020 2.07721 A30 1.98643 0.00000 0.00000 0.00012 0.00012 1.98655 D1 -0.62556 0.00002 0.00000 0.00091 0.00091 -0.62464 D2 2.87059 0.00001 0.00000 0.00061 0.00061 2.87119 D3 3.10227 0.00002 0.00000 0.00047 0.00047 3.10274 D4 0.31523 0.00000 0.00000 0.00016 0.00016 0.31539 D5 1.19456 0.00002 0.00000 0.00051 0.00051 1.19506 D6 -1.59248 0.00000 0.00000 0.00020 0.00020 -1.59228 D7 1.15889 0.00000 0.00000 -0.00067 -0.00067 1.15821 D8 -3.00624 -0.00001 0.00000 -0.00090 -0.00090 -3.00714 D9 -0.98608 0.00000 0.00000 -0.00081 -0.00081 -0.98689 D10 -3.10414 0.00000 0.00000 -0.00059 -0.00059 -3.10472 D11 -0.98608 0.00000 0.00000 -0.00081 -0.00081 -0.98689 D12 1.03409 0.00000 0.00000 -0.00073 -0.00073 1.03336 D13 -0.95917 0.00001 0.00000 -0.00045 -0.00045 -0.95962 D14 1.15889 0.00000 0.00000 -0.00067 -0.00067 1.15821 D15 -3.10414 0.00000 0.00000 -0.00059 -0.00059 -3.10472 D16 0.62509 -0.00001 0.00000 -0.00021 -0.00021 0.62488 D17 -3.10210 -0.00002 0.00000 -0.00053 -0.00053 -3.10263 D18 -1.19471 -0.00001 0.00000 -0.00021 -0.00021 -1.19493 D19 -2.87103 0.00000 0.00000 0.00008 0.00008 -2.87096 D20 -0.31504 -0.00001 0.00000 -0.00024 -0.00024 -0.31529 D21 1.59234 0.00000 0.00000 0.00007 0.00007 1.59242 D22 -1.15851 0.00000 0.00000 -0.00003 -0.00003 -1.15855 D23 3.10450 -0.00001 0.00000 -0.00010 -0.00010 3.10441 D24 0.95957 -0.00001 0.00000 -0.00025 -0.00025 0.95933 D25 3.00658 0.00001 0.00000 0.00018 0.00018 3.00676 D26 0.98642 0.00000 0.00000 0.00012 0.00012 0.98653 D27 -1.15851 0.00000 0.00000 -0.00003 -0.00003 -1.15855 D28 0.98642 0.00000 0.00000 0.00012 0.00012 0.98653 D29 -1.03375 0.00000 0.00000 0.00005 0.00005 -1.03370 D30 3.10450 -0.00001 0.00000 -0.00010 -0.00010 3.10441 D31 -1.19471 -0.00001 0.00000 -0.00021 -0.00021 -1.19493 D32 1.59234 0.00000 0.00000 0.00007 0.00007 1.59242 D33 0.62509 -0.00001 0.00000 -0.00021 -0.00021 0.62488 D34 -2.87104 0.00000 0.00000 0.00008 0.00008 -2.87096 D35 -3.10210 -0.00002 0.00000 -0.00053 -0.00053 -3.10263 D36 -0.31505 -0.00001 0.00000 -0.00024 -0.00024 -0.31529 D37 1.19456 0.00002 0.00000 0.00051 0.00051 1.19507 D38 -0.62556 0.00002 0.00000 0.00092 0.00092 -0.62464 D39 3.10227 0.00002 0.00000 0.00047 0.00047 3.10274 D40 -1.59248 0.00000 0.00000 0.00020 0.00020 -1.59228 D41 2.87059 0.00001 0.00000 0.00061 0.00061 2.87119 D42 0.31523 0.00000 0.00000 0.00016 0.00016 0.31539 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.016317D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0206 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(5,8) 1.076 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8798 -DE/DX = 0.0 ! ! A3 A(2,1,13) 96.4419 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0037 -DE/DX = 0.0 ! ! A5 A(3,1,13) 100.5626 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8589 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5031 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1923 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1873 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.8868 -DE/DX = 0.0 ! ! A11 A(4,5,8) 119.0084 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8547 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8212 -DE/DX = 0.0 ! ! A14 A(7,5,9) 96.4272 -DE/DX = 0.0 ! ! A15 A(8,5,9) 100.5478 -DE/DX = 0.0 ! ! A16 A(5,9,10) 96.4272 -DE/DX = 0.0 ! ! A17 A(5,9,11) 100.5478 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8547 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8212 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8868 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0084 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.503 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1873 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1923 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8589 -DE/DX = 0.0 ! ! A26 A(1,13,15) 96.442 -DE/DX = 0.0 ! ! A27 A(1,13,16) 100.5625 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.8797 -DE/DX = 0.0 ! ! A29 A(12,13,16) 119.0037 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -35.8418 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 164.4725 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 177.7471 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 18.0615 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4432 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2425 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 66.3993 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -172.2449 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.498 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -177.8538 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.4981 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 59.2488 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.9565 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 66.3993 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -177.8538 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 35.8152 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -177.7373 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -68.4521 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -164.4981 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -18.0507 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 91.2345 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -66.378 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 177.8749 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.9795 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 172.2645 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.5174 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -66.378 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.5174 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -59.2296 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 177.8749 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -68.4521 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 91.2344 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 35.8152 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -164.4983 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -177.7373 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -18.0508 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 68.4432 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -35.8419 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 177.7471 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -91.2423 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 164.4726 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 18.0616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983215 -1.206386 -0.232240 2 1 0 -0.855715 -1.278558 -1.296462 3 1 0 -1.295315 -2.125893 0.231276 4 6 0 -1.405306 -0.000190 0.312691 5 6 0 -0.983280 1.205879 -0.232383 6 1 0 -1.772169 -0.000078 1.324081 7 1 0 -0.855333 1.277902 -1.296535 8 1 0 -1.295233 2.125471 0.231032 9 6 0 0.983183 1.205953 0.232393 10 1 0 0.855230 1.277942 1.296547 11 1 0 1.295062 2.125579 -0.231002 12 6 0 1.405305 -0.000072 -0.312706 13 6 0 0.983311 -1.206313 0.232200 14 1 0 1.772167 0.000092 -1.324097 15 1 0 0.855819 -1.278516 1.296420 16 1 0 1.295484 -2.125784 -0.231336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.075986 1.801446 0.000000 4 C 1.389251 2.127356 2.130102 0.000000 5 C 2.412266 2.705728 3.378320 1.389178 0.000000 6 H 2.121265 3.056411 2.437356 1.075871 2.121145 7 H 2.705691 2.556459 3.756808 2.127345 1.074234 8 H 3.378350 3.756837 4.251363 2.130075 1.075972 9 C 3.146742 3.448440 4.036427 2.676959 2.020642 10 H 3.448037 4.023272 4.164821 2.776980 2.392266 11 H 4.036402 4.165237 4.999877 3.479438 2.456968 12 C 2.677069 2.777502 3.479710 2.879350 2.676959 13 C 2.020626 2.392498 2.457186 2.677069 3.146742 14 H 3.199980 2.922580 4.043321 3.574270 3.199727 15 H 2.392499 3.106829 2.545575 2.777503 3.448441 16 H 2.457186 2.545573 2.631776 3.479709 4.036428 6 7 8 9 10 6 H 0.000000 7 H 3.056378 0.000000 8 H 2.437248 1.801485 0.000000 9 C 3.199728 2.392266 2.456969 0.000000 10 H 2.921869 3.106461 2.545215 1.074234 0.000000 11 H 4.042847 2.545214 2.631180 1.075972 1.801485 12 C 3.574272 2.776980 3.479438 1.389178 2.127345 13 C 3.199981 3.448037 4.036403 2.412265 2.705690 14 H 4.424384 2.921868 4.042847 2.121145 3.056378 15 H 2.922583 4.023273 4.165238 2.705728 2.556458 16 H 4.043321 4.164822 4.999877 3.378320 3.756807 11 12 13 14 15 11 H 0.000000 12 C 2.130075 0.000000 13 C 3.378350 1.389251 0.000000 14 H 2.437249 1.075871 2.121265 0.000000 15 H 3.756836 2.127356 1.074259 3.056410 0.000000 16 H 4.251364 2.130103 1.075986 2.437356 1.801446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977165 1.206165 0.256659 2 1 0 -0.823178 1.278352 1.317371 3 1 0 -1.300757 2.125655 -0.198942 4 6 0 -1.412664 -0.000052 -0.277569 5 6 0 -0.977136 -1.206101 0.256826 6 1 0 -1.804626 -0.000189 -1.279499 7 1 0 -0.822698 -1.278107 1.317459 8 1 0 -1.300511 -2.125709 -0.198659 9 6 0 0.977129 -1.206106 -0.256826 10 1 0 0.822691 -1.278111 -1.317459 11 1 0 1.300498 -2.125716 0.198659 12 6 0 1.412664 -0.000060 0.277569 13 6 0 0.977172 1.206159 -0.256659 14 1 0 1.804625 -0.000200 1.279500 15 1 0 0.823187 1.278347 -1.317372 16 1 0 1.300768 2.125648 0.198942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909613 4.0330535 2.4714257 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03228 -0.95521 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52885 -0.50794 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33706 -0.28110 Alpha virt. eigenvalues -- 0.14418 0.20671 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34110 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53031 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57359 0.88002 0.88840 0.89371 Alpha virt. eigenvalues -- 0.93598 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09166 1.12132 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26118 1.28956 1.29578 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40626 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45971 1.48840 1.61271 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77725 1.95832 2.00044 2.28257 2.30787 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372974 0.397076 0.387638 0.438400 -0.112867 -0.042370 2 H 0.397076 0.474396 -0.024083 -0.049723 0.000555 0.002274 3 H 0.387638 -0.024083 0.471810 -0.044493 0.003388 -0.002380 4 C 0.438400 -0.049723 -0.044493 5.303649 0.438491 0.407699 5 C -0.112867 0.000555 0.003388 0.438491 5.373143 -0.042389 6 H -0.042370 0.002274 -0.002380 0.407699 -0.042389 0.468726 7 H 0.000557 0.001854 -0.000042 -0.049716 0.397087 0.002274 8 H 0.003387 -0.000042 -0.000062 -0.044494 0.387643 -0.002379 9 C -0.018468 0.000460 0.000187 -0.055771 0.093254 0.000216 10 H 0.000461 -0.000005 -0.000011 -0.006386 -0.020995 0.000397 11 H 0.000187 -0.000011 0.000000 0.001084 -0.010557 -0.000016 12 C -0.055757 -0.006378 0.001083 -0.052605 -0.055771 0.000009 13 C 0.093453 -0.020986 -0.010556 -0.055757 -0.018468 0.000218 14 H 0.000218 0.000396 -0.000016 0.000009 0.000216 0.000004 15 H -0.020986 0.000957 -0.000562 -0.006378 0.000460 0.000396 16 H -0.010556 -0.000562 -0.000291 0.001083 0.000187 -0.000016 7 8 9 10 11 12 1 C 0.000557 0.003387 -0.018468 0.000461 0.000187 -0.055757 2 H 0.001854 -0.000042 0.000460 -0.000005 -0.000011 -0.006378 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001083 4 C -0.049716 -0.044494 -0.055771 -0.006386 0.001084 -0.052605 5 C 0.397087 0.387643 0.093254 -0.020995 -0.010557 -0.055771 6 H 0.002274 -0.002379 0.000216 0.000397 -0.000016 0.000009 7 H 0.474356 -0.024075 -0.020995 0.000959 -0.000563 -0.006386 8 H -0.024075 0.471775 -0.010557 -0.000563 -0.000292 0.001084 9 C -0.020995 -0.010557 5.373143 0.397087 0.387643 0.438491 10 H 0.000959 -0.000563 0.397087 0.474356 -0.024075 -0.049716 11 H -0.000563 -0.000292 0.387643 -0.024075 0.471775 -0.044494 12 C -0.006386 0.001084 0.438491 -0.049716 -0.044494 5.303650 13 C 0.000461 0.000187 -0.112867 0.000557 0.003387 0.438400 14 H 0.000397 -0.000016 -0.042389 0.002274 -0.002379 0.407699 15 H -0.000005 -0.000011 0.000555 0.001854 -0.000042 -0.049723 16 H -0.000011 0.000000 0.003388 -0.000042 -0.000062 -0.044493 13 14 15 16 1 C 0.093453 0.000218 -0.020986 -0.010556 2 H -0.020986 0.000396 0.000957 -0.000562 3 H -0.010556 -0.000016 -0.000562 -0.000291 4 C -0.055757 0.000009 -0.006378 0.001083 5 C -0.018468 0.000216 0.000460 0.000187 6 H 0.000218 0.000004 0.000396 -0.000016 7 H 0.000461 0.000397 -0.000005 -0.000011 8 H 0.000187 -0.000016 -0.000011 0.000000 9 C -0.112867 -0.042389 0.000555 0.003388 10 H 0.000557 0.002274 0.001854 -0.000042 11 H 0.003387 -0.002379 -0.000042 -0.000062 12 C 0.438400 0.407699 -0.049723 -0.044493 13 C 5.372974 -0.042370 0.397076 0.387638 14 H -0.042370 0.468727 0.002274 -0.002380 15 H 0.397076 0.002274 0.474396 -0.024083 16 H 0.387638 -0.002380 -0.024083 0.471810 Mulliken charges: 1 1 C -0.433346 2 H 0.223822 3 H 0.218391 4 C -0.225092 5 C -0.433376 6 H 0.207337 7 H 0.223849 8 H 0.218415 9 C -0.433376 10 H 0.223849 11 H 0.218415 12 C -0.225092 13 C -0.433346 14 H 0.207337 15 H 0.223821 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008867 4 C -0.017754 5 C 0.008888 9 C 0.008888 12 C -0.017755 13 C 0.008867 Electronic spatial extent (au): = 569.9185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6423 ZZ= -36.8759 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3220 ZZ= 2.0884 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0040 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0027 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7088 YYYY= -308.2199 ZZZZ= -86.4898 XXXY= 0.0002 XXXZ= 13.2446 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 2.6537 ZZZY= 0.0000 XXYY= -111.5034 XXZZ= -73.4694 YYZZ= -68.8163 XXYZ= 0.0000 YYXZ= 4.0262 ZZXY= 0.0000 N-N= 2.317558082095D+02 E-N=-1.001852595684D+03 KE= 2.312269607365D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|YHL211|12-Mar-2014| 0||# opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity||T itle Card Required||0,1|C,-0.98321499,-1.2063863267,-0.232240294|H,-0. 8557153248,-1.2785577874,-1.2964620681|H,-1.2953148141,-2.1258925331,0 .231276216|C,-1.4053056679,-0.0001903437,0.3126906998|C,-0.9832800042, 1.2058793312,-0.2323827096|H,-1.7721694494,-0.0000775136,1.3240809023| H,-0.8553327157,1.2779016705,-1.2965350109|H,-1.2952334483,2.125470751 4,0.2310322156|C,0.9831829885,1.205952705,0.2323929969|H,0.8552298594, 1.2779418102,1.2965468396|H,1.2950623577,2.1255791708,-0.2310021684|C, 1.4053054525,-0.0000715895,-0.3127060579|C,0.9833111122,-1.2063126711, 0.2321998154|H,1.7721673645,0.0000918519,-1.3240969481|H,0.8558187648, -1.2785162982,1.2964203022|H,1.2954835747,-2.1257843978,-0.2313361706| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=9.472e-009|RM SF=2.353e-005|Dipole=-0.000001,0.0001967,0.0000002|Quadrupole=-4.09413 51,2.4698301,1.624305,-0.0002489,-1.3655025,-0.0000454|PG=C01 [X(C6H10 )]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 21:09:21 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans state freeze 2nd opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.98321499,-1.2063863267,-0.232240294 H,0,-0.8557153248,-1.2785577874,-1.2964620681 H,0,-1.2953148141,-2.1258925331,0.231276216 C,0,-1.4053056679,-0.0001903437,0.3126906998 C,0,-0.9832800042,1.2058793312,-0.2323827096 H,0,-1.7721694494,-0.0000775136,1.3240809023 H,0,-0.8553327157,1.2779016705,-1.2965350109 H,0,-1.2952334483,2.1254707514,0.2310322156 C,0,0.9831829885,1.205952705,0.2323929969 H,0,0.8552298594,1.2779418102,1.2965468396 H,0,1.2950623577,2.1255791708,-0.2310021684 C,0,1.4053054525,-0.0000715895,-0.3127060579 C,0,0.9833111122,-1.2063126711,0.2321998154 H,0,1.7721673645,0.0000918519,-1.3240969481 H,0,0.8558187648,-1.2785162982,1.2964203022 H,0,1.2954835747,-2.1257843978,-0.2313361706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8142 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8798 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 96.4419 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0037 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 100.5626 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8589 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5031 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1923 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1873 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.8868 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 119.0084 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8547 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8212 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 96.4272 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 100.5478 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 96.4272 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 100.5478 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8547 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8212 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8868 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0084 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.503 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1873 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1923 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8589 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 96.442 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 100.5625 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.8797 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 119.0037 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8142 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -35.8418 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 164.4725 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 177.7471 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 18.0615 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4432 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2425 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 66.3993 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -172.2449 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.498 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -177.8538 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.4981 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 59.2488 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -54.9565 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 66.3993 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -177.8538 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 35.8152 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -177.7373 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -68.4521 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -164.4981 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -18.0507 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) 91.2345 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -66.378 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 177.8749 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) 54.9795 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 172.2645 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.5174 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -66.378 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 56.5174 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -59.2296 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 177.8749 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -68.4521 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 91.2344 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 35.8152 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -164.4983 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -177.7373 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -18.0508 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 68.4432 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -35.8419 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 177.7471 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -91.2423 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 164.4726 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 18.0616 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983215 -1.206386 -0.232240 2 1 0 -0.855715 -1.278558 -1.296462 3 1 0 -1.295315 -2.125893 0.231276 4 6 0 -1.405306 -0.000190 0.312691 5 6 0 -0.983280 1.205879 -0.232383 6 1 0 -1.772169 -0.000078 1.324081 7 1 0 -0.855333 1.277902 -1.296535 8 1 0 -1.295233 2.125471 0.231032 9 6 0 0.983183 1.205953 0.232393 10 1 0 0.855230 1.277942 1.296547 11 1 0 1.295062 2.125579 -0.231002 12 6 0 1.405305 -0.000072 -0.312706 13 6 0 0.983311 -1.206313 0.232200 14 1 0 1.772167 0.000092 -1.324097 15 1 0 0.855819 -1.278516 1.296420 16 1 0 1.295484 -2.125784 -0.231336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.075986 1.801446 0.000000 4 C 1.389251 2.127356 2.130102 0.000000 5 C 2.412266 2.705728 3.378320 1.389178 0.000000 6 H 2.121265 3.056411 2.437356 1.075871 2.121145 7 H 2.705691 2.556459 3.756808 2.127345 1.074234 8 H 3.378350 3.756837 4.251363 2.130075 1.075972 9 C 3.146742 3.448440 4.036427 2.676959 2.020642 10 H 3.448037 4.023272 4.164821 2.776980 2.392266 11 H 4.036402 4.165237 4.999877 3.479438 2.456968 12 C 2.677069 2.777502 3.479710 2.879350 2.676959 13 C 2.020626 2.392498 2.457186 2.677069 3.146742 14 H 3.199980 2.922580 4.043321 3.574270 3.199727 15 H 2.392499 3.106829 2.545575 2.777503 3.448441 16 H 2.457186 2.545573 2.631776 3.479709 4.036428 6 7 8 9 10 6 H 0.000000 7 H 3.056378 0.000000 8 H 2.437248 1.801485 0.000000 9 C 3.199728 2.392266 2.456969 0.000000 10 H 2.921869 3.106461 2.545215 1.074234 0.000000 11 H 4.042847 2.545214 2.631180 1.075972 1.801485 12 C 3.574272 2.776980 3.479438 1.389178 2.127345 13 C 3.199981 3.448037 4.036403 2.412265 2.705690 14 H 4.424384 2.921868 4.042847 2.121145 3.056378 15 H 2.922583 4.023273 4.165238 2.705728 2.556458 16 H 4.043321 4.164822 4.999877 3.378320 3.756807 11 12 13 14 15 11 H 0.000000 12 C 2.130075 0.000000 13 C 3.378350 1.389251 0.000000 14 H 2.437249 1.075871 2.121265 0.000000 15 H 3.756836 2.127356 1.074259 3.056410 0.000000 16 H 4.251364 2.130103 1.075986 2.437356 1.801446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977165 1.206165 0.256659 2 1 0 -0.823178 1.278352 1.317371 3 1 0 -1.300757 2.125655 -0.198942 4 6 0 -1.412664 -0.000052 -0.277569 5 6 0 -0.977136 -1.206101 0.256826 6 1 0 -1.804626 -0.000189 -1.279499 7 1 0 -0.822698 -1.278107 1.317459 8 1 0 -1.300511 -2.125709 -0.198659 9 6 0 0.977129 -1.206106 -0.256826 10 1 0 0.822691 -1.278111 -1.317459 11 1 0 1.300498 -2.125716 0.198659 12 6 0 1.412664 -0.000060 0.277569 13 6 0 0.977172 1.206159 -0.256659 14 1 0 1.804625 -0.000200 1.279500 15 1 0 0.823187 1.278347 -1.317372 16 1 0 1.300768 2.125648 0.198942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909613 4.0330535 2.4714257 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7558082095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair trans state freeze 2nd opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322389 A.U. after 1 cycles NFock= 1 Conv=0.91D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.92D-10 5.59D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-11 2.36D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-12 5.10D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.01D-14 8.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03228 -0.95521 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52885 -0.50794 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33706 -0.28110 Alpha virt. eigenvalues -- 0.14418 0.20671 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34110 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53031 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57359 0.88002 0.88840 0.89371 Alpha virt. eigenvalues -- 0.93598 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09166 1.12132 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26118 1.28956 1.29578 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40626 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45971 1.48840 1.61271 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77725 1.95832 2.00044 2.28257 2.30787 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372974 0.397076 0.387638 0.438400 -0.112867 -0.042370 2 H 0.397076 0.474396 -0.024083 -0.049723 0.000555 0.002274 3 H 0.387638 -0.024083 0.471810 -0.044493 0.003388 -0.002380 4 C 0.438400 -0.049723 -0.044493 5.303649 0.438491 0.407699 5 C -0.112867 0.000555 0.003388 0.438491 5.373143 -0.042389 6 H -0.042370 0.002274 -0.002380 0.407699 -0.042389 0.468726 7 H 0.000557 0.001854 -0.000042 -0.049716 0.397087 0.002274 8 H 0.003387 -0.000042 -0.000062 -0.044494 0.387643 -0.002379 9 C -0.018468 0.000460 0.000187 -0.055771 0.093254 0.000216 10 H 0.000461 -0.000005 -0.000011 -0.006386 -0.020995 0.000397 11 H 0.000187 -0.000011 0.000000 0.001084 -0.010557 -0.000016 12 C -0.055757 -0.006378 0.001083 -0.052605 -0.055771 0.000009 13 C 0.093453 -0.020986 -0.010556 -0.055757 -0.018468 0.000218 14 H 0.000218 0.000396 -0.000016 0.000009 0.000216 0.000004 15 H -0.020986 0.000957 -0.000562 -0.006378 0.000460 0.000396 16 H -0.010556 -0.000562 -0.000291 0.001083 0.000187 -0.000016 7 8 9 10 11 12 1 C 0.000557 0.003387 -0.018468 0.000461 0.000187 -0.055757 2 H 0.001854 -0.000042 0.000460 -0.000005 -0.000011 -0.006378 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001083 4 C -0.049716 -0.044494 -0.055771 -0.006386 0.001084 -0.052605 5 C 0.397087 0.387643 0.093254 -0.020995 -0.010557 -0.055771 6 H 0.002274 -0.002379 0.000216 0.000397 -0.000016 0.000009 7 H 0.474356 -0.024075 -0.020995 0.000959 -0.000563 -0.006386 8 H -0.024075 0.471775 -0.010557 -0.000563 -0.000292 0.001084 9 C -0.020995 -0.010557 5.373143 0.397087 0.387643 0.438491 10 H 0.000959 -0.000563 0.397087 0.474356 -0.024075 -0.049716 11 H -0.000563 -0.000292 0.387643 -0.024075 0.471775 -0.044494 12 C -0.006386 0.001084 0.438491 -0.049716 -0.044494 5.303649 13 C 0.000461 0.000187 -0.112867 0.000557 0.003387 0.438400 14 H 0.000397 -0.000016 -0.042389 0.002274 -0.002379 0.407699 15 H -0.000005 -0.000011 0.000555 0.001854 -0.000042 -0.049723 16 H -0.000011 0.000000 0.003388 -0.000042 -0.000062 -0.044493 13 14 15 16 1 C 0.093453 0.000218 -0.020986 -0.010556 2 H -0.020986 0.000396 0.000957 -0.000562 3 H -0.010556 -0.000016 -0.000562 -0.000291 4 C -0.055757 0.000009 -0.006378 0.001083 5 C -0.018468 0.000216 0.000460 0.000187 6 H 0.000218 0.000004 0.000396 -0.000016 7 H 0.000461 0.000397 -0.000005 -0.000011 8 H 0.000187 -0.000016 -0.000011 0.000000 9 C -0.112867 -0.042389 0.000555 0.003388 10 H 0.000557 0.002274 0.001854 -0.000042 11 H 0.003387 -0.002379 -0.000042 -0.000062 12 C 0.438400 0.407699 -0.049723 -0.044493 13 C 5.372974 -0.042370 0.397076 0.387638 14 H -0.042370 0.468727 0.002274 -0.002380 15 H 0.397076 0.002274 0.474396 -0.024083 16 H 0.387638 -0.002380 -0.024083 0.471810 Mulliken charges: 1 1 C -0.433346 2 H 0.223822 3 H 0.218391 4 C -0.225092 5 C -0.433376 6 H 0.207337 7 H 0.223849 8 H 0.218415 9 C -0.433376 10 H 0.223849 11 H 0.218415 12 C -0.225092 13 C -0.433346 14 H 0.207337 15 H 0.223821 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008867 4 C -0.017754 5 C 0.008888 9 C 0.008888 12 C -0.017755 13 C 0.008867 APT charges: 1 1 C 0.084223 2 H -0.009722 3 H 0.017938 4 C -0.212342 5 C 0.084150 6 H 0.027442 7 H -0.009683 8 H 0.017995 9 C 0.084151 10 H -0.009683 11 H 0.017995 12 C -0.212343 13 C 0.084224 14 H 0.027442 15 H -0.009722 16 H 0.017937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092438 4 C -0.184901 5 C 0.092462 9 C 0.092463 12 C -0.184901 13 C 0.092439 Electronic spatial extent (au): = 569.9185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6423 ZZ= -36.8759 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3220 ZZ= 2.0884 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0040 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0027 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7088 YYYY= -308.2199 ZZZZ= -86.4898 XXXY= 0.0002 XXXZ= 13.2446 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 2.6537 ZZZY= 0.0000 XXYY= -111.5034 XXZZ= -73.4694 YYZZ= -68.8163 XXYZ= 0.0000 YYXZ= 4.0262 ZZXY= 0.0000 N-N= 2.317558082095D+02 E-N=-1.001852595650D+03 KE= 2.312269607218D+02 Exact polarizability: 64.163 0.000 70.941 5.799 0.000 49.763 Approx polarizability: 63.868 0.000 69.192 7.395 0.000 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8040 -5.8062 -3.0628 0.0007 0.0007 0.0009 Low frequencies --- 4.1986 209.4098 395.8867 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0396750 2.5551865 0.4525198 Diagonal vibrational hyperpolarizability: -0.0001533 0.0255969 -0.0000392 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8040 209.4098 395.8867 Red. masses -- 9.8833 2.2190 6.7663 Frc consts -- 3.8945 0.0573 0.6248 IR Inten -- 5.8453 1.5738 0.0000 Raman Activ -- 0.0001 0.0000 16.9216 Depolar (P) -- 0.2087 0.7393 0.3830 Depolar (U) -- 0.3453 0.8501 0.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1775 422.0106 497.0056 Red. masses -- 4.3760 1.9983 1.8038 Frc consts -- 0.4530 0.2097 0.2625 IR Inten -- 0.0001 6.3681 0.0000 Raman Activ -- 17.2279 0.0004 3.8811 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0126 574.6777 876.2269 Red. masses -- 1.5776 2.6380 1.6027 Frc consts -- 0.2591 0.5133 0.7250 IR Inten -- 1.2907 0.0000 171.5184 Raman Activ -- 0.0000 36.1979 0.0000 Depolar (P) -- 0.7500 0.7495 0.7438 Depolar (U) -- 0.8571 0.8568 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6760 905.2937 909.6047 Red. masses -- 1.3910 1.1815 1.1447 Frc consts -- 0.6299 0.5705 0.5580 IR Inten -- 0.0000 30.1464 0.0000 Raman Activ -- 9.7660 0.0000 0.7385 Depolar (P) -- 0.7223 0.2780 0.7500 Depolar (U) -- 0.8388 0.4351 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 3 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 6 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 9 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 11 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 14 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 16 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.0885 1087.3195 1097.2250 Red. masses -- 1.2973 1.9462 1.2732 Frc consts -- 0.7938 1.3557 0.9031 IR Inten -- 3.5004 0.0000 38.5051 Raman Activ -- 0.0000 36.3370 0.0000 Depolar (P) -- 0.1604 0.1281 0.7500 Depolar (U) -- 0.2764 0.2272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 8 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4449 1135.4298 1137.2387 Red. masses -- 1.0525 1.7024 1.0261 Frc consts -- 0.7605 1.2931 0.7819 IR Inten -- 0.0004 4.2800 2.7688 Raman Activ -- 3.5559 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.0581 Depolar (U) -- 0.8571 0.8571 0.1099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9629 1221.9109 1247.3245 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9521 12.5857 7.7182 Depolar (P) -- 0.6643 0.0860 0.7500 Depolar (U) -- 0.7983 0.1583 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 6 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1128 1367.9640 1391.5625 Red. masses -- 1.3423 1.4593 1.8721 Frc consts -- 1.2698 1.6090 2.1360 IR Inten -- 6.2039 2.9320 0.0000 Raman Activ -- 0.0000 0.0000 23.8748 Depolar (P) -- 0.7500 0.5216 0.2106 Depolar (U) -- 0.8571 0.6856 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9954 1414.4340 1575.3293 Red. masses -- 1.3652 1.9617 1.4004 Frc consts -- 1.6037 2.3123 2.0476 IR Inten -- 0.0003 1.1732 4.9133 Raman Activ -- 26.0975 0.0072 0.0000 Depolar (P) -- 0.7500 0.7500 0.1597 Depolar (U) -- 0.8571 0.8571 0.2754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 2 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.04 0.00 -0.14 0.03 3 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 10 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 15 1 -0.08 0.20 -0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 16 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1606.0198 1677.7770 1679.4922 Red. masses -- 1.2437 1.4328 1.2233 Frc consts -- 1.8901 2.3763 2.0330 IR Inten -- 0.0000 0.1985 11.5003 Raman Activ -- 18.3140 0.0000 0.0000 Depolar (P) -- 0.7500 0.2872 0.7500 Depolar (U) -- 0.8571 0.4463 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 2 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 3 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 11 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7437 1732.1530 3299.2055 Red. masses -- 1.2187 2.5193 1.0605 Frc consts -- 2.0284 4.4535 6.8009 IR Inten -- 0.0000 0.0000 18.6654 Raman Activ -- 18.7648 3.3409 0.9085 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 2 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.05 0.01 0.30 3 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.12 0.36 -0.19 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 0.02 -0.01 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 7 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.21 8 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.09 -0.27 -0.14 9 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 -0.02 -0.01 10 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.21 11 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.09 0.27 -0.14 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.01 0.03 -0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 15 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.30 16 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.12 -0.36 -0.19 34 35 36 A A A Frequencies -- 3299.7430 3303.9729 3306.0962 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7930 6.8405 6.8076 IR Inten -- 0.3494 0.0433 42.0978 Raman Activ -- 47.6262 147.2193 0.1287 Depolar (P) -- 0.7500 0.2744 0.4027 Depolar (U) -- 0.8571 0.4306 0.5742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 1 0.05 0.01 0.28 -0.04 -0.01 -0.24 -0.05 -0.02 -0.33 3 1 -0.09 0.27 -0.14 0.11 -0.30 0.16 0.11 -0.30 0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 6 1 -0.02 0.00 -0.04 -0.14 0.00 -0.36 0.01 0.00 0.01 7 1 -0.06 0.02 -0.35 -0.04 0.01 -0.22 0.06 -0.02 0.34 8 1 0.12 0.36 0.19 0.10 0.28 0.15 -0.11 -0.32 -0.17 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 -0.06 -0.02 -0.35 0.04 0.01 0.22 -0.06 -0.02 -0.34 11 1 0.12 -0.36 0.19 -0.10 0.28 -0.15 0.11 -0.32 0.17 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 14 1 -0.02 0.00 -0.04 0.14 0.00 0.36 -0.01 0.00 -0.01 15 1 0.05 -0.01 0.28 0.04 -0.01 0.24 0.05 -0.02 0.33 16 1 -0.09 -0.27 -0.14 -0.11 -0.30 -0.16 -0.11 -0.30 -0.16 37 38 39 A A A Frequencies -- 3316.7105 3319.3266 3372.5076 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0494 7.0331 7.4694 IR Inten -- 26.6431 0.0009 6.2916 Raman Activ -- 0.0005 321.6258 0.0487 Depolar (P) -- 0.7496 0.1398 0.6106 Depolar (U) -- 0.8569 0.2454 0.7582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.37 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.30 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.04 0.01 -0.22 -0.04 0.02 -0.27 -0.06 0.03 -0.35 8 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.22 0.04 0.02 0.27 0.06 0.03 0.35 11 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.37 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 40 41 42 A A A Frequencies -- 3378.1299 3378.4945 3383.0061 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0021 0.0260 43.2211 Raman Activ -- 124.9342 93.3225 0.0528 Depolar (P) -- 0.6431 0.7500 0.7500 Depolar (U) -- 0.7828 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.06 0.03 0.34 0.06 0.03 0.38 -0.05 -0.03 -0.35 3 1 0.09 -0.28 0.13 0.10 -0.29 0.14 -0.09 0.26 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.06 -0.03 0.35 -0.05 0.03 -0.36 -0.06 0.03 -0.37 8 1 0.10 0.29 0.14 -0.09 -0.27 -0.13 -0.09 -0.28 -0.13 9 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 10 1 -0.06 -0.03 -0.35 -0.05 -0.03 -0.36 -0.06 -0.03 -0.37 11 1 -0.10 0.29 -0.14 -0.09 0.27 -0.13 -0.09 0.28 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.05 0.03 -0.35 16 1 -0.09 -0.28 -0.13 0.10 0.29 0.14 -0.09 -0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10748 447.48754 730.24296 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19356 0.11861 Rotational constants (GHZ): 4.59096 4.03305 2.47143 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.3 (Joules/Mol) 95.77231 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.29 569.59 603.10 607.18 715.08 (Kelvin) 759.69 826.83 1260.69 1261.34 1302.51 1308.72 1466.24 1564.41 1578.66 1593.36 1633.63 1636.23 1676.12 1758.06 1794.62 1823.09 1968.19 2002.15 2031.54 2035.05 2266.54 2310.70 2413.94 2416.41 2418.21 2492.18 4746.81 4747.59 4753.67 4756.73 4772.00 4775.76 4852.28 4860.37 4860.89 4867.39 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 14.888 7.781 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813894D-57 -57.089432 -131.453276 Total V=0 0.129441D+14 13.112072 30.191661 Vib (Bot) 0.217042D-69 -69.663456 -160.406035 Vib (Bot) 1 0.948682D+00 -0.022879 -0.052682 Vib (Bot) 2 0.451572D+00 -0.345273 -0.795021 Vib (Bot) 3 0.419153D+00 -0.377627 -0.869518 Vib (Bot) 4 0.415438D+00 -0.381494 -0.878422 Vib (Bot) 5 0.331565D+00 -0.479432 -1.103933 Vib (Bot) 6 0.303449D+00 -0.517914 -1.192542 Vib (Bot) 7 0.266573D+00 -0.574184 -1.322107 Vib (V=0) 0.345182D+01 0.538048 1.238902 Vib (V=0) 1 0.157238D+01 0.196557 0.452590 Vib (V=0) 2 0.117373D+01 0.069570 0.160190 Vib (V=0) 3 0.115245D+01 0.061622 0.141889 Vib (V=0) 4 0.115007D+01 0.060724 0.139821 Vib (V=0) 5 0.109995D+01 0.041371 0.095261 Vib (V=0) 6 0.108488D+01 0.035381 0.081467 Vib (V=0) 7 0.106662D+01 0.028011 0.064497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128300D+06 5.108226 11.762126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039254 -0.000056500 -0.000016181 2 1 0.000016359 0.000014794 0.000013305 3 1 -0.000011165 -0.000006753 -0.000003098 4 6 0.000026404 0.000000636 0.000046309 5 6 0.000007694 0.000053408 -0.000017866 6 1 0.000013992 -0.000006958 -0.000010152 7 1 -0.000003943 -0.000011170 -0.000002224 8 1 -0.000025585 0.000012508 -0.000007973 9 6 -0.000007654 0.000053420 0.000017873 10 1 0.000003973 -0.000011144 0.000002234 11 1 0.000025624 0.000012512 0.000007965 12 6 -0.000026619 0.000000688 -0.000046390 13 6 -0.000039156 -0.000056507 0.000016234 14 1 -0.000013921 -0.000006945 0.000010181 15 1 -0.000016457 0.000014754 -0.000013319 16 1 0.000011200 -0.000006743 0.000003102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056507 RMS 0.000023529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065152 RMS 0.000015723 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07442 0.00546 0.01088 0.01453 0.01664 Eigenvalues --- 0.02072 0.02899 0.03079 0.04510 0.04662 Eigenvalues --- 0.04987 0.05230 0.06164 0.06299 0.06411 Eigenvalues --- 0.06667 0.06715 0.06839 0.07152 0.08321 Eigenvalues --- 0.08363 0.08702 0.10406 0.12713 0.13932 Eigenvalues --- 0.16254 0.17253 0.18085 0.36664 0.38829 Eigenvalues --- 0.38924 0.39060 0.39135 0.39257 0.39263 Eigenvalues --- 0.39640 0.39717 0.39821 0.39826 0.47175 Eigenvalues --- 0.51488 0.54418 Eigenvectors required to have negative eigenvalues: R4 R9 R13 R3 R12 1 0.55174 -0.55161 -0.14745 -0.14745 0.14740 R5 D35 D17 D39 D3 1 0.14740 -0.11266 -0.11266 -0.11262 -0.11262 Angle between quadratic step and forces= 61.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025699 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.62530 0.00004 0.00000 0.00003 0.00003 2.62534 R4 3.81843 -0.00007 0.00000 -0.00037 -0.00037 3.81806 R5 2.62517 0.00005 0.00000 0.00017 0.00017 2.62534 R6 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R7 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R8 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R9 3.81846 0.00000 0.00000 -0.00040 -0.00040 3.81806 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R12 2.62517 0.00005 0.00000 0.00017 0.00017 2.62534 R13 2.62530 0.00004 0.00000 0.00003 0.00003 2.62534 R14 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R15 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R16 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A2 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A3 1.68323 0.00000 0.00000 -0.00007 -0.00007 1.68316 A4 2.07701 0.00001 0.00000 0.00007 0.00007 2.07708 A5 1.75515 0.00000 0.00000 0.00014 0.00014 1.75528 A6 1.77777 0.00000 0.00000 -0.00015 -0.00015 1.77762 A7 2.10318 0.00002 0.00000 -0.00003 -0.00003 2.10314 A8 2.06284 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A9 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A10 2.07497 -0.00001 0.00000 -0.00022 -0.00022 2.07474 A11 2.07709 0.00001 0.00000 -0.00001 -0.00001 2.07707 A12 1.77770 -0.00002 0.00000 -0.00008 -0.00008 1.77762 A13 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A14 1.68297 0.00001 0.00000 0.00019 0.00019 1.68316 A15 1.75489 0.00002 0.00000 0.00039 0.00039 1.75528 A16 1.68297 0.00001 0.00000 0.00019 0.00019 1.68316 A17 1.75489 0.00002 0.00000 0.00039 0.00039 1.75528 A18 1.77770 -0.00002 0.00000 -0.00008 -0.00008 1.77762 A19 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A20 2.07497 -0.00001 0.00000 -0.00022 -0.00022 2.07474 A21 2.07709 0.00001 0.00000 -0.00001 -0.00001 2.07707 A22 2.10317 0.00002 0.00000 -0.00003 -0.00003 2.10314 A23 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A24 2.06284 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A25 1.77777 0.00000 0.00000 -0.00015 -0.00015 1.77762 A26 1.68323 0.00000 0.00000 -0.00007 -0.00007 1.68316 A27 1.75515 0.00000 0.00000 0.00014 0.00014 1.75528 A28 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A29 2.07701 0.00000 0.00000 0.00007 0.00007 2.07708 A30 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 D1 -0.62556 0.00002 0.00000 0.00053 0.00053 -0.62503 D2 2.87059 0.00001 0.00000 0.00045 0.00045 2.87103 D3 3.10227 0.00002 0.00000 0.00041 0.00041 3.10268 D4 0.31523 0.00000 0.00000 0.00033 0.00033 0.31556 D5 1.19456 0.00002 0.00000 0.00032 0.00032 1.19487 D6 -1.59248 0.00000 0.00000 0.00024 0.00024 -1.59224 D7 1.15889 0.00000 0.00000 -0.00049 -0.00049 1.15839 D8 -3.00624 -0.00001 0.00000 -0.00066 -0.00066 -3.00690 D9 -0.98608 0.00000 0.00000 -0.00056 -0.00056 -0.98664 D10 -3.10414 0.00000 0.00000 -0.00040 -0.00040 -3.10453 D11 -0.98608 0.00000 0.00000 -0.00056 -0.00056 -0.98664 D12 1.03409 0.00000 0.00000 -0.00047 -0.00047 1.03362 D13 -0.95917 0.00001 0.00000 -0.00033 -0.00033 -0.95950 D14 1.15889 0.00000 0.00000 -0.00049 -0.00049 1.15839 D15 -3.10414 0.00000 0.00000 -0.00040 -0.00040 -3.10453 D16 0.62509 -0.00001 0.00000 -0.00006 -0.00006 0.62503 D17 -3.10210 -0.00002 0.00000 -0.00058 -0.00058 -3.10268 D18 -1.19471 -0.00001 0.00000 -0.00016 -0.00016 -1.19487 D19 -2.87103 0.00000 0.00000 0.00000 0.00000 -2.87103 D20 -0.31504 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D21 1.59234 0.00000 0.00000 -0.00010 -0.00010 1.59224 D22 -1.15851 0.00000 0.00000 0.00012 0.00012 -1.15839 D23 3.10450 -0.00001 0.00000 0.00003 0.00003 3.10453 D24 0.95957 -0.00001 0.00000 -0.00007 -0.00007 0.95950 D25 3.00658 0.00001 0.00000 0.00032 0.00032 3.00690 D26 0.98642 0.00000 0.00000 0.00023 0.00023 0.98664 D27 -1.15851 0.00000 0.00000 0.00012 0.00012 -1.15839 D28 0.98642 0.00000 0.00000 0.00023 0.00023 0.98664 D29 -1.03375 0.00000 0.00000 0.00014 0.00014 -1.03362 D30 3.10450 -0.00001 0.00000 0.00003 0.00003 3.10453 D31 -1.19471 -0.00001 0.00000 -0.00016 -0.00016 -1.19487 D32 1.59234 0.00000 0.00000 -0.00010 -0.00010 1.59224 D33 0.62509 -0.00001 0.00000 -0.00006 -0.00006 0.62503 D34 -2.87104 0.00000 0.00000 0.00000 0.00000 -2.87103 D35 -3.10210 -0.00002 0.00000 -0.00058 -0.00058 -3.10268 D36 -0.31505 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D37 1.19456 0.00002 0.00000 0.00032 0.00032 1.19487 D38 -0.62556 0.00002 0.00000 0.00053 0.00053 -0.62503 D39 3.10227 0.00002 0.00000 0.00041 0.00041 3.10268 D40 -1.59248 0.00000 0.00000 0.00023 0.00023 -1.59224 D41 2.87059 0.00001 0.00000 0.00045 0.00045 2.87103 D42 0.31523 0.00000 0.00000 0.00033 0.00033 0.31556 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-8.889145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0206 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(5,8) 1.076 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8798 -DE/DX = 0.0 ! ! A3 A(2,1,13) 96.4419 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0037 -DE/DX = 0.0 ! ! A5 A(3,1,13) 100.5626 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8589 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5031 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1923 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1873 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.8868 -DE/DX = 0.0 ! ! A11 A(4,5,8) 119.0084 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8547 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8212 -DE/DX = 0.0 ! ! A14 A(7,5,9) 96.4272 -DE/DX = 0.0 ! ! A15 A(8,5,9) 100.5478 -DE/DX = 0.0 ! ! A16 A(5,9,10) 96.4272 -DE/DX = 0.0 ! ! A17 A(5,9,11) 100.5478 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8547 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8212 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8868 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0084 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.503 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1873 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1923 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8589 -DE/DX = 0.0 ! ! A26 A(1,13,15) 96.442 -DE/DX = 0.0 ! ! A27 A(1,13,16) 100.5625 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.8797 -DE/DX = 0.0 ! ! A29 A(12,13,16) 119.0037 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -35.8418 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 164.4725 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 177.7471 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 18.0615 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4432 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2425 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 66.3993 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -172.2449 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.498 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -177.8538 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.4981 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 59.2488 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.9565 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 66.3993 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -177.8538 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 35.8152 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -177.7373 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -68.4521 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -164.4981 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -18.0507 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 91.2345 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -66.378 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 177.8749 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.9795 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 172.2645 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.5174 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -66.378 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.5174 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -59.2296 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 177.8749 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -68.4521 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 91.2344 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 35.8152 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -164.4983 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -177.7373 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -18.0508 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 68.4432 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -35.8419 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 177.7471 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -91.2423 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 164.4726 -DE/DX = 0.0 ! ! 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00001787,-0.00001399,0.00000696,0.00001015,0.00000394,0.00001117,0.000 00222,0.00002559,-0.00001251,0.00000797,0.00000765,-0.00005342,-0.0000 1787,-0.00000397,0.00001114,-0.00000223,-0.00002562,-0.00001251,-0.000 00797,0.00002662,-0.00000069,0.00004639,0.00003916,0.00005651,-0.00001 623,0.00001392,0.00000694,-0.00001018,0.00001646,-0.00001475,0.0000133 2,-0.00001120,0.00000674,-0.00000310|||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 21:09:27 2014.